Daily Papers

The advancement of machine learning and symbolic approaches have underscored their strengths and weaknesses in Natural Language Processing (NLP). While machine learning approaches are powerful in identifying patterns in data, they often fall short in learning commonsense and the factual knowledge required for the NLP tasks. Meanwhile, the symbolic methods excel in representing knowledge-rich data. However, they struggle to adapt dynamic data and generalize the knowledge. Bridging these two paradigms through hybrid approaches enables the alleviation of weaknesses in both while preserving their strengths. Recent studies extol the virtues of this union, showcasing promising results in a wide range of NLP tasks. In this paper, we present an overview of hybrid approaches used for NLP. Specifically, we delve into the state-of-the-art hybrid approaches used for a broad spectrum of NLP tasks requiring natural language understanding, generation, and reasoning. Furthermore, we discuss the existing resources available for hybrid approaches for NLP along with the challenges and future directions, offering a roadmap for future research avenues.

The availability of representative datasets is an essential prerequisite for many successful artificial intelligence and machine learning models. However, in real life applications these models often encounter scenarios that are inadequately represented in the data used for training. There are various reasons for the absence of sufficient data, ranging from time and cost constraints to ethical considerations. As a consequence, the reliable usage of these models, especially in safety-critical applications, is still a tremendous challenge. Leveraging additional, already existing sources of knowledge is key to overcome the limitations of purely data-driven approaches. Knowledge augmented machine learning approaches offer the possibility of compensating for deficiencies, errors, or ambiguities in the data, thus increasing the generalization capability of the applied models. Even more, predictions that conform with knowledge are crucial for making trustworthy and safe decisions even in underrepresented scenarios. This work provides an overview of existing techniques and methods in the literature that combine data-driven models with existing knowledge. The identified approaches are structured according to the categories knowledge integration, extraction and conformity. In particular, we address the application of the presented methods in the field of autonomous driving.

The rapid development of universal machine learning interatomic potentials (uMLIPs) has demonstrated the possibility for generalizable learning of the universal potential energy surface. In principle, the accuracy of uMLIPs can be further improved by bridging the model from lower-fidelity datasets to high-fidelity ones. In this work, we analyze the challenge of this transfer learning problem within the CHGNet framework. We show that significant energy scale shifts and poor correlations between GGA and r^2SCAN pose challenges to cross-functional data transferability in uMLIPs. By benchmarking different transfer learning approaches on the MP-r^2SCAN dataset of 0.24 million structures, we demonstrate the importance of elemental energy referencing in the transfer learning of uMLIPs. By comparing the scaling law with and without the pre-training on a low-fidelity dataset, we show that significant data efficiency can still be achieved through transfer learning, even with a target dataset of sub-million structures. We highlight the importance of proper transfer learning and multi-fidelity learning in creating next-generation uMLIPs on high-fidelity data.

As the smartphone market leader, Android has been a prominent target for malware attacks. The number of malicious applications (apps) identified for it has increased continually over the past decade, creating an immense challenge for all parties involved. For market holders and researchers, in particular, the large number of samples has made manual malware detection unfeasible, leading to an influx of research that investigate Machine Learning (ML) approaches to automate this process. However, while some of the proposed approaches achieve high performance, rapidly evolving Android malware has made them unable to maintain their accuracy over time. This has created a need in the community to conduct further research, and build more flexible ML pipelines. Doing so, however, is currently hindered by a lack of systematic overview of the existing literature, to learn from and improve upon the existing solutions. Existing survey papers often focus only on parts of the ML process (e.g., data collection or model deployment), while omitting other important stages, such as model evaluation and explanation. In this paper, we address this problem with a review of 42 highly-cited papers, spanning a decade of research (from 2011 to 2021). We introduce a novel procedural taxonomy of the published literature, covering how they have used ML algorithms, what features they have engineered, which dimensionality reduction techniques they have employed, what datasets they have employed for training, and what their evaluation and explanation strategies are. Drawing from this taxonomy, we also identify gaps in knowledge and provide ideas for improvement and future work.

Deep learning has demonstrated tremendous success in variety of application domains in the past few years. This new field of machine learning has been growing rapidly and applied in most of the application domains with some new modalities of applications, which helps to open new opportunity. There are different methods have been proposed on different category of learning approaches, which includes supervised, semi-supervised and un-supervised learning. The experimental results show state-of-the-art performance of deep learning over traditional machine learning approaches in the field of Image Processing, Computer Vision, Speech Recognition, Machine Translation, Art, Medical imaging, Medical information processing, Robotics and control, Bio-informatics, Natural Language Processing (NLP), Cyber security, and many more. This report presents a brief survey on development of DL approaches, including Deep Neural Network (DNN), Convolutional Neural Network (CNN), Recurrent Neural Network (RNN) including Long Short Term Memory (LSTM) and Gated Recurrent Units (GRU), Auto-Encoder (AE), Deep Belief Network (DBN), Generative Adversarial Network (GAN), and Deep Reinforcement Learning (DRL). In addition, we have included recent development of proposed advanced variant DL techniques based on the mentioned DL approaches. Furthermore, DL approaches have explored and evaluated in different application domains are also included in this survey. We have also comprised recently developed frameworks, SDKs, and benchmark datasets that are used for implementing and evaluating deep learning approaches. There are some surveys have published on Deep Learning in Neural Networks [1, 38] and a survey on RL [234]. However, those papers have not discussed the individual advanced techniques for training large scale deep learning models and the recently developed method of generative models [1].

Based on the established task of identifying boosted, hadronically decaying top quarks, we compare a wide range of modern machine learning approaches. Unlike most established methods they rely on low-level input, for instance calorimeter output. While their network architectures are vastly different, their performance is comparatively similar. In general, we find that these new approaches are extremely powerful and great fun.

Peer review in grant evaluation informs funding decisions, but the contents of peer review reports are rarely analyzed. In this work, we develop a thoroughly tested pipeline to analyze the texts of grant peer review reports using methods from applied Natural Language Processing (NLP) and machine learning. We start by developing twelve categories reflecting content of grant peer review reports that are of interest to research funders. This is followed by multiple human annotators' iterative annotation of these categories in a novel text corpus of grant peer review reports submitted to the Swiss National Science Foundation. After validating the human annotation, we use the annotated texts to fine-tune pre-trained transformer models to classify these categories at scale, while conducting several robustness and validation checks. Our results show that many categories can be reliably identified by human annotators and machine learning approaches. However, the choice of text classification approach considerably influences the classification performance. We also find a high correspondence between out-of-sample classification performance and human annotators' perceived difficulty in identifying categories. Our results and publicly available fine-tuned transformer models will allow researchers and research funders and anybody interested in peer review to examine and report on the contents of these reports in a structured manner. Ultimately, we hope our approach can contribute to ensuring the quality and trustworthiness of grant peer review.

When learning simulations for modeling physical phenomena in industrial designs, geometrical variabilities are of prime interest. While classical regression techniques prove effective for parameterized geometries, practical scenarios often involve the absence of shape parametrization during the inference stage, leaving us with only mesh discretizations as available data. Learning simulations from such mesh-based representations poses significant challenges, with recent advances relying heavily on deep graph neural networks to overcome the limitations of conventional machine learning approaches. Despite their promising results, graph neural networks exhibit certain drawbacks, including their dependency on extensive datasets and limitations in providing built-in predictive uncertainties or handling large meshes. In this work, we propose a machine learning method that do not rely on graph neural networks. Complex geometrical shapes and variations with fixed topology are dealt with using well-known mesh morphing onto a common support, combined with classical dimensionality reduction techniques and Gaussian processes. The proposed methodology can easily deal with large meshes without the need for explicit shape parameterization and provides crucial predictive uncertainties, which are essential for informed decision-making. In the considered numerical experiments, the proposed method is competitive with respect to existing graph neural networks, regarding training efficiency and accuracy of the predictions.

Machine learning has promised to change the landscape of laboratory chemistry, with impressive results in molecular property prediction and reaction retro-synthesis. However, chemical datasets are often inaccessible to the machine learning community as they tend to require cleaning, thorough understanding of the chemistry, or are simply not available. In this paper, we introduce a novel dataset for yield prediction, providing the first-ever transient flow dataset for machine learning benchmarking, covering over 1200 process conditions. While previous datasets focus on discrete parameters, our experimental set-up allow us to sample a large number of continuous process conditions, generating new challenges for machine learning models. We focus on solvent selection, a task that is particularly difficult to model theoretically and therefore ripe for machine learning applications. We showcase benchmarking for regression algorithms, transfer-learning approaches, feature engineering, and active learning, with important applications towards solvent replacement and sustainable manufacturing.

Prediction of future movement of stock prices has always been a challenging task for the researchers. While the advocates of the efficient market hypothesis (EMH) believe that it is impossible to design any predictive framework that can accurately predict the movement of stock prices, there are seminal work in the literature that have clearly demonstrated that the seemingly random movement patterns in the time series of a stock price can be predicted with a high level of accuracy. Design of such predictive models requires choice of appropriate variables, right transformation methods of the variables, and tuning of the parameters of the models. In this work, we present a very robust and accurate framework of stock price prediction that consists of an agglomeration of statistical, machine learning and deep learning models. We use the daily stock price data, collected at five minutes interval of time, of a very well known company that is listed in the National Stock Exchange (NSE) of India. The granular data is aggregated into three slots in a day, and the aggregated data is used for building and training the forecasting models. We contend that the agglomerative approach of model building that uses a combination of statistical, machine learning, and deep learning approaches, can very effectively learn from the volatile and random movement patterns in a stock price data. We build eight classification and eight regression models based on statistical and machine learning approaches. In addition to these models, a deep learning regression model using a long-and-short-term memory (LSTM) network is also built. Extensive results have been presented on the performance of these models, and the results are critically analyzed.

Urgent care clinics and emergency departments around the world periodically suffer from extended wait times beyond patient expectations due to inadequate staffing levels. These delays have been linked with adverse clinical outcomes. Previous research into forecasting demand this domain has mostly used a collection of statistical techniques, with machine learning approaches only now beginning to emerge in recent literature. The forecasting problem for this domain is difficult and has also been complicated by the COVID-19 pandemic which has introduced an additional complexity to this estimation due to typical demand patterns being disrupted. This study explores the ability of machine learning methods to generate accurate patient presentations at two large urgent care clinics located in Auckland, New Zealand. A number of machine learning algorithms were explored in order to determine the most effective technique for this problem domain, with the task of making forecasts of daily patient demand three months in advance. The study also performed an in-depth analysis into the model behaviour in respect to the exploration of which features are most effective at predicting demand and which features are capable of adaptation to the volatility caused by the COVID-19 pandemic lockdowns. The results showed that ensemble-based methods delivered the most accurate and consistent solutions on average, generating improvements in the range of 23%-27% over the existing in-house methods for estimating the daily demand.

Human Activity Recognition (HAR) based on wearable inertial sensors plays a critical role in remote health monitoring. In patients with movement disorders, the ability to detect abnormal patient movements in their home environments can enable continuous optimization of treatments and help alert caretakers as needed. Machine learning approaches have been proposed for HAR tasks using Inertial Measurement Unit (IMU) data; however, most rely on application-specific labels and lack generalizability to data collected in different environments or populations. To address this limitation, we propose a new cross-modal self-supervised pretraining approach to learn representations from large-sale unlabeled IMU-video data and demonstrate improved generalizability in HAR tasks on out of distribution (OOD) IMU datasets, including a dataset collected from patients with Parkinson's disease. Specifically, our results indicate that the proposed cross-modal pretraining approach outperforms the current state-of-the-art IMU-video pretraining approach and IMU-only pretraining under zero-shot and few-shot evaluations. Broadly, our study provides evidence that in highly dynamic data modalities, such as IMU signals, cross-modal pretraining may be a useful tool to learn generalizable data representations. Our software is available at https://github.com/scheshmi/IMU-Video-OOD-HAR.

Machine learning approaches for solving partial differential equations require learning mappings between function spaces. While convolutional or graph neural networks are constrained to discretized functions, neural operators present a promising milestone toward mapping functions directly. Despite impressive results they still face challenges with respect to the domain geometry and typically rely on some form of discretization. In order to alleviate such limitations, we present CORAL, a new method that leverages coordinate-based networks for solving PDEs on general geometries. CORAL is designed to remove constraints on the input mesh, making it applicable to any spatial sampling and geometry. Its ability extends to diverse problem domains, including PDE solving, spatio-temporal forecasting, and inverse problems like geometric design. CORAL demonstrates robust performance across multiple resolutions and performs well in both convex and non-convex domains, surpassing or performing on par with state-of-the-art models.

Task semantics can be expressed by a set of input-to-output examples or a piece of textual instruction. Conventional machine learning approaches for natural language processing (NLP) mainly rely on the availability of large-scale sets of task-specific examples. Two issues arise: first, collecting task-specific labeled examples does not apply to scenarios where tasks may be too complicated or costly to annotate, or the system is required to handle a new task immediately; second, this is not user-friendly since end-users are probably more willing to provide task description rather than a set of examples before using the system. Therefore, the community is paying increasing interest in a new supervision-seeking paradigm for NLP: learning from task instructions. Despite its impressive progress, there are some common issues that the community struggles with. This survey paper tries to summarize and provide insights into the current research on instruction learning, particularly by answering the following questions: (i) What is task instruction, and what instruction types exist? (ii) How to model instructions? (iii) What factors influence and explain the instructions' performance? (iv) What challenges remain in instruction learning? To our knowledge, this is the first comprehensive survey about textual instructions.

Discovering mutations enhancing protein-protein interactions (PPIs) is critical for advancing biomedical research and developing improved therapeutics. While machine learning approaches have substantially advanced the field, they often struggle to generalize beyond training data in practical scenarios. The contributions of this work are three-fold. First, we construct PPIRef, the largest and non-redundant dataset of 3D protein-protein interactions, enabling effective large-scale learning. Second, we leverage the PPIRef dataset to pre-train PPIformer, a new SE(3)-equivariant model generalizing across diverse protein-binder variants. We fine-tune PPIformer to predict effects of mutations on protein-protein interactions via a thermodynamically motivated adjustment of the pre-training loss function. Finally, we demonstrate the enhanced generalization of our new PPIformer approach by outperforming other state-of-the-art methods on new, non-leaking splits of standard labeled PPI mutational data and independent case studies optimizing a human antibody against SARS-CoV-2 and increasing the thrombolytic activity of staphylokinase.

Advances in underwater imaging enable the collection of extensive seafloor image datasets that are necessary for monitoring important benthic ecosystems. The ability to collect seafloor imagery has outpaced our capacity to analyze it, hindering expedient mobilization of this crucial environmental information. Recent machine learning approaches provide opportunities to increase the efficiency with which seafloor image datasets are analyzed, yet large and consistent datasets necessary to support development of such approaches are scarce. Here we present BenthicNet: a global compilation of seafloor imagery designed to support the training and evaluation of large-scale image recognition models. An initial set of over 11.4 million images was collected and curated to represent a diversity of seafloor environments using a representative subset of 1.3 million images. These are accompanied by 2.6 million annotations translated to the CATAMI scheme, which span 190,000 of the images. A large deep learning model was trained on this compilation and preliminary results suggest it has utility for automating large and small-scale image analysis tasks. The compilation and model are made openly available for use by the scientific community at https://doi.org/10.20383/103.0614.

Sound sources localization using multichannel signal processing has been a subject of active research for decades. In recent years, the use of deep learning in audio signal processing has allowed to drastically improve performances for machine hearing. This has motivated the scientific community to also develop machine learning strategies for source localization applications. In this paper, we present BeamLearning, a multi-resolution deep learning approach that allows to encode relevant information contained in unprocessed time domain acoustic signals captured by microphone arrays. The use of raw data aims at avoiding simplifying hypothesis that most traditional model-based localization methods rely on. Benefits of its use are shown for realtime sound source 2D-localization tasks in reverberating and noisy environments. Since supervised machine learning approaches require large-sized, physically realistic, precisely labelled datasets, we also developed a fast GPU-based computation of room impulse responses using fractional delays for image source models. A thorough analysis of the network representation and extensive performance tests are carried out using the BeamLearning network with synthetic and experimental datasets. Obtained results demonstrate that the BeamLearning approach significantly outperforms the wideband MUSIC and SRP-PHAT methods in terms of localization accuracy and computational efficiency in presence of heavy measurement noise and reverberation.

We present Neural Spectral Methods, a technique to solve parametric Partial Differential Equations (PDEs), grounded in classical spectral methods. Our method uses orthogonal bases to learn PDE solutions as mappings between spectral coefficients. In contrast to current machine learning approaches which enforce PDE constraints by minimizing the numerical quadrature of the residuals in the spatiotemporal domain, we leverage Parseval's identity and introduce a new training strategy through a spectral loss. Our spectral loss enables more efficient differentiation through the neural network, and substantially reduces training complexity. At inference time, the computational cost of our method remains constant, regardless of the spatiotemporal resolution of the domain. Our experimental results demonstrate that our method significantly outperforms previous machine learning approaches in terms of speed and accuracy by one to two orders of magnitude on multiple different problems. When compared to numerical solvers of the same accuracy, our method demonstrates a 10times increase in performance speed.

Genetic pathways usually encode molecular mechanisms that can inform targeted interventions. It is often challenging for existing machine learning approaches to jointly model genetic pathways (higher-order features) and variants (atomic features), and present to clinicians interpretable models. In order to build more accurate and better interpretable machine learning models for genetic medicine, we introduce Pathway Augmented Nonnegative Tensor factorization for HighER-order feature learning (PANTHER). PANTHER selects informative genetic pathways that directly encode molecular mechanisms. We apply genetically motivated constrained tensor factorization to group pathways in a way that reflects molecular mechanism interactions. We then train a softmax classifier for disease types using the identified pathway groups. We evaluated PANTHER against multiple state-of-the-art constrained tensor/matrix factorization models, as well as group guided and Bayesian hierarchical models. PANTHER outperforms all state-of-the-art comparison models significantly (p<0.05). Our experiments on large scale Next Generation Sequencing (NGS) and whole-genome genotyping datasets also demonstrated wide applicability of PANTHER. We performed feature analysis in predicting disease types, which suggested insights and benefits of the identified pathway groups.

Cell segmentation is a major bottleneck in extracting quantitative single-cell information from microscopy data. The challenge is exasperated in the setting of microstructured environments. While deep learning approaches have proven useful for general cell segmentation tasks, existing segmentation tools for the yeast-microstructure setting rely on traditional machine learning approaches. Here we present convolutional neural networks trained for multiclass segmenting of individual yeast cells and discerning these from cell-similar microstructures. We give an overview of the datasets recorded for training, validating and testing the networks, as well as a typical use-case. We showcase the method's contribution to segmenting yeast in microstructured environments with a typical synthetic biology application in mind. The models achieve robust segmentation results, outperforming the previous state-of-the-art in both accuracy and speed. The combination of fast and accurate segmentation is not only beneficial for a posteriori data processing, it also makes online monitoring of thousands of trapped cells or closed-loop optimal experimental design feasible from an image processing perspective.

Neural networks have become an increasingly popular tool for solving many real-world problems. They are a general framework for differentiable optimization which includes many other machine learning approaches as special cases. In this thesis we build a category-theoretic formalism around a class of neural networks exemplified by CycleGAN. CycleGAN is a collection of neural networks, closed under composition, whose inductive bias is increased by enforcing composition invariants, i.e. cycle-consistencies. Inspired by Functorial Data Migration, we specify the interconnection of these networks using a categorical schema, and network instances as set-valued functors on this schema. We also frame neural network architectures, datasets, models, and a number of other concepts in a categorical setting and thus show a special class of functors, rather than functions, can be learned using gradient descent. We use the category-theoretic framework to conceive a novel neural network architecture whose goal is to learn the task of object insertion and object deletion in images with unpaired data. We test the architecture on three different datasets and obtain promising results.

Alzheimer's disease (AD) is a degenerative brain disease impairing a person's ability to perform day to day activities. The clinical manifestations of Alzheimer's disease are characterized by heterogeneity in age, disease span, progression rate, impairment of memory and cognitive abilities. Due to these variabilities, personalized care and treatment planning, as well as patient counseling about their individual progression is limited. Recent developments in machine learning to detect hidden patterns in complex, multi-dimensional datasets provides significant opportunities to address this critical need. In this work, we use unsupervised and supervised machine learning approaches for subtype identification and prediction. We apply machine learning methods to the extensive clinical observations available at the Alzheimer's Disease Neuroimaging Initiative (ADNI) data set to identify patient subtypes and to predict disease progression. Our analysis depicts the progression space for the Alzheimer's disease into low, moderate and high disease progression zones. The proposed work will enable early detection and characterization of distinct disease subtypes based on clinical heterogeneity. We anticipate that our models will enable patient counseling, clinical trial design, and ultimately individualized clinical care.

Characteristic classes, which are abstract topological invariants associated with vector bundles, have become an important notion in modern physics with surprising real-world consequences. As a representative example, the incredible properties of topological insulators, which are insulators in their bulk but conductors on their surface, can be completely characterized by a specific characteristic class associated with their electronic band structure, the first Chern class. Given their importance to next generation computing and the computational challenge of calculating them using first-principles approaches, there is a need to develop machine learning approaches to predict the characteristic classes associated with a material system. To aid in this program we introduce the {Haldane bundle dataset}, which consists of synthetically generated complex line bundles on the 2-torus. We envision this dataset, which is not as challenging as noisy and sparsely measured real-world datasets but (as we show) still difficult for off-the-shelf architectures, to be a testing ground for architectures that incorporate the rich topological and geometric priors underlying characteristic classes.

A significant body of recent research in the field of Learning Analytics has focused on leveraging machine learning approaches for predicting at-risk students in order to initiate timely interventions and thereby elevate retention and completion rates. The overarching feature of the majority of these research studies has been on the science of prediction only. The component of predictive analytics concerned with interpreting the internals of the models and explaining their predictions for individual cases to stakeholders has largely been neglected. Additionally, works that attempt to employ data-driven prescriptive analytics to automatically generate evidence-based remedial advice for at-risk learners are in their infancy. eXplainable AI is a field that has recently emerged providing cutting-edge tools which support transparent predictive analytics and techniques for generating tailored advice for at-risk students. This study proposes a novel framework that unifies both transparent machine learning as well as techniques for enabling prescriptive analytics, while integrating the latest advances in large language models. This work practically demonstrates the proposed framework using predictive models for identifying at-risk learners of programme non-completion. The study then further demonstrates how predictive modelling can be augmented with prescriptive analytics on two case studies in order to generate human-readable prescriptive feedback for those who are at risk using ChatGPT.

Recent growth and proliferation of malware has tested practitioners' ability to promptly classify new samples according to malware families. In contrast to labor-intensive reverse engineering efforts, machine learning approaches have demonstrated increased speed and accuracy. However, most existing deep-learning malware family classifiers must be calibrated using a large number of samples that are painstakingly manually analyzed before training. Furthermore, as novel malware samples arise that are beyond the scope of the training set, additional reverse engineering effort must be employed to update the training set. The sheer volume of new samples found in the wild creates substantial pressure on practitioners' ability to reverse engineer enough malware to adequately train modern classifiers. In this paper, we present MalMixer, a malware family classifier using semi-supervised learning that achieves high accuracy with sparse training data. We present a novel domain-knowledge-aware technique for augmenting malware feature representations, enhancing few-shot performance of semi-supervised malware family classification. We show that MalMixer achieves state-of-the-art performance in few-shot malware family classification settings. Our research confirms the feasibility and effectiveness of lightweight, domain-knowledge-aware feature augmentation methods and highlights the capabilities of similar semi-supervised classifiers in addressing malware classification issues.

We introduce DLSIA (Deep Learning for Scientific Image Analysis), a Python-based machine learning library that empowers scientists and researchers across diverse scientific domains with a range of customizable convolutional neural network (CNN) architectures for a wide variety of tasks in image analysis to be used in downstream data processing, or for experiment-in-the-loop computing scenarios. DLSIA features easy-to-use architectures such as autoencoders, tunable U-Nets, and parameter-lean mixed-scale dense networks (MSDNets). Additionally, we introduce sparse mixed-scale networks (SMSNets), generated using random graphs and sparse connections. As experimental data continues to grow in scale and complexity, DLSIA provides accessible CNN construction and abstracts CNN complexities, allowing scientists to tailor their machine learning approaches, accelerate discoveries, foster interdisciplinary collaboration, and advance research in scientific image analysis.

We propose EEG-SimpleConv, a straightforward 1D convolutional neural network for Motor Imagery decoding in BCI. Our main motivation is to propose a simple and performing baseline to compare to, using only very standard ingredients from the literature. We evaluate its performance on four EEG Motor Imagery datasets, including simulated online setups, and compare it to recent Deep Learning and Machine Learning approaches. EEG-SimpleConv is at least as good or far more efficient than other approaches, showing strong knowledge-transfer capabilities across subjects, at the cost of a low inference time. We advocate that using off-the-shelf ingredients rather than coming with ad-hoc solutions can significantly help the adoption of Deep Learning approaches for BCI. We make the code of the models and the experiments accessible.

The Airbnb search system grapples with many unique challenges as it continues to evolve. We oversee a marketplace that is nuanced by geography, diversity of homes, and guests with a variety of preferences. Crafting an efficient search system that can accommodate diverse guest needs, while showcasing relevant homes lies at the heart of Airbnb's success. Airbnb search has many challenges that parallel other recommendation and search systems but it has a unique information retrieval problem, upstream of ranking, called location retrieval. It requires defining a topological map area that is relevant to the searched query for homes listing retrieval. The purpose of this paper is to demonstrate the methodology, challenges, and impact of building a machine learning based location retrieval product from the ground up. Despite the lack of suitable, prevalent machine learning based approaches, we tackle cold start, generalization, differentiation and algorithmic bias. We detail the efficacy of heuristics, statistics, machine learning, and reinforcement learning approaches to solve these challenges, particularly for systems that are often unexplored by current literature.

In order to make accurate predictions of material properties, current machine-learning approaches generally require large amounts of data, which are often not available in practice. In this work, an all-round framework is presented which relies on a feedforward neural network, the selection of physically-meaningful features and, when applicable, joint-learning. Next to being faster in terms of training time, this approach is shown to outperform current graph-network models on small datasets. In particular, the vibrational entropy at 305 K of crystals is predicted with a mean absolute test error of 0.009 meV/K/atom (four times lower than previous studies). Furthermore, joint-learning reduces the test error compared to single-target learning and enables the prediction of multiple properties at once, such as temperature functions. Finally, the selection algorithm highlights the most important features and thus helps understanding the underlying physics.

The DC Optimal Power Flow (DC-OPF) problem is fundamental to power system operations, requiring rapid solutions for real-time grid management. While traditional optimization solvers provide optimal solutions, their computational cost becomes prohibitive for large-scale systems requiring frequent recalculations. Machine learning approaches offer promise for acceleration but often struggle with constraint satisfaction and cost optimality. We present a novel two-stage learning framework that combines physics-informed Graph Neural Networks (GNNs) with Continuous Flow Matching (CFM) for solving DC-OPF problems. Our approach embeds fundamental physical principles--including economic dispatch optimality conditions, Kirchhoff's laws, and Karush-Kuhn-Tucker (KKT) complementarity conditions--directly into the training objectives. The first stage trains a GNN to produce feasible initial solutions by learning from physics-informed losses that encode power system constraints. The second stage employs CFM, a simulation-free continuous normalizing flow technique, to refine these solutions toward optimality through learned vector field regression. Evaluated on the IEEE 30-bus system across five load scenarios ranging from 70\% to 130\% nominal load, our method achieves near-optimal solutions with cost gaps below 0.1\% for nominal loads and below 3\% for extreme conditions, while maintaining 100\% feasibility. Our framework bridges the gap between fast but approximate neural network predictions and optimal but slow numerical solvers, offering a practical solution for modern power systems with high renewable penetration requiring frequent dispatch updates.

Machine learning approaches relying on such criteria as adversarial robustness or multi-agent settings have raised the need for solving game-theoretic equilibrium problems. Of particular relevance to these applications are methods targeting finite-sum structure, which generically arises in empirical variants of learning problems in these contexts. Further, methods with computable approximation errors are highly desirable, as they provide verifiable exit criteria. Motivated by these applications, we study finite-sum monotone inclusion problems, which model broad classes of equilibrium problems. Our main contributions are variants of the classical Halpern iteration that employ variance reduction to obtain improved complexity guarantees in which n component operators in the finite sum are ``on average'' either cocoercive or Lipschitz continuous and monotone, with parameter L. The resulting oracle complexity of our methods, which provide guarantees for the last iterate and for a (computable) operator norm residual, is mathcal{O}( n + nLvarepsilon^{-1}), which improves upon existing methods by a factor up to n. This constitutes the first variance reduction-type result for general finite-sum monotone inclusions and for more specific problems such as convex-concave optimization when operator norm residual is the optimality measure. We further argue that, up to poly-logarithmic factors, this complexity is unimprovable in the monotone Lipschitz setting; i.e., the provided result is near-optimal.

Machine learning approaches often require training and evaluation datasets with a clear separation between positive and negative examples. This risks simplifying and even obscuring the inherent subjectivity present in many tasks. Preserving such variance in content and diversity in datasets is often expensive and laborious. This is especially troubling when building safety datasets for conversational AI systems, as safety is both socially and culturally situated. To demonstrate this crucial aspect of conversational AI safety, and to facilitate in-depth model performance analyses, we introduce the DICES (Diversity In Conversational AI Evaluation for Safety) dataset that contains fine-grained demographic information about raters, high replication of ratings per item to ensure statistical power for analyses, and encodes rater votes as distributions across different demographics to allow for in-depth explorations of different aggregation strategies. In short, the DICES dataset enables the observation and measurement of variance, ambiguity, and diversity in the context of conversational AI safety. We also illustrate how the dataset offers a basis for establishing metrics to show how raters' ratings can intersects with demographic categories such as racial/ethnic groups, age groups, and genders. The goal of DICES is to be used as a shared resource and benchmark that respects diverse perspectives during safety evaluation of conversational AI systems.

Phishing email detection faces critical challenges from evolving adversarial tactics and heterogeneous attack patterns. Traditional detection methods, such as rule-based filters and denylists, often struggle to keep pace with these evolving tactics, leading to false negatives and compromised security. While machine learning approaches have improved detection accuracy, they still face challenges adapting to novel phishing strategies. We present MultiPhishGuard, a dynamic LLM-based multi-agent detection system that synergizes specialized expertise with adversarial-aware reinforcement learning. Our framework employs five cooperative agents (text, URL, metadata, explanation simplifier, and adversarial agents) with automatically adjusted decision weights powered by a Proximal Policy Optimization reinforcement learning algorithm. To address emerging threats, we introduce an adversarial training loop featuring an adversarial agent that generates subtle context-aware email variants, creating a self-improving defense ecosystem and enhancing system robustness. Experimental evaluations on public datasets demonstrate that MultiPhishGuard significantly outperforms Chain-of-Thoughts, single-agent baselines and state-of-the-art detectors, as validated by ablation studies and comparative analyses. Experiments demonstrate that MultiPhishGuard achieves high accuracy (97.89\%) with low false positive (2.73\%) and false negative rates (0.20\%). Additionally, we incorporate an explanation simplifier agent, which provides users with clear and easily understandable explanations for why an email is classified as phishing or legitimate. This work advances phishing defense through dynamic multi-agent collaboration and generative adversarial resilience.

Road anomaly detection plays a crucial role in road maintenance and in enhancing the safety of both drivers and vehicles. Recent machine learning approaches for road anomaly detection have overcome the tedious and time-consuming process of manual analysis and anomaly counting; however, they often fall short in providing a complete characterization of road potholes. In this paper, we leverage transfer learning by adopting a pre-trained YOLOv8-seg model for the automatic characterization of potholes using digital images captured from a dashboard-mounted camera. Our work includes the creation of a novel dataset, comprising both images and their corresponding depth maps, collected from diverse road environments in Al-Khobar city and the KFUPM campus in Saudi Arabia. Our approach performs pothole detection and segmentation to precisely localize potholes and calculate their area. Subsequently, the segmented image is merged with its depth map to extract detailed depth information about the potholes. This integration of segmentation and depth data offers a more comprehensive characterization compared to previous deep learning-based road anomaly detection systems. Overall, this method not only has the potential to significantly enhance autonomous vehicle navigation by improving the detection and characterization of road hazards but also assists road maintenance authorities in responding more effectively to road damage.

Supervised machine learning approaches have been increasingly used in accelerating electronic structure prediction as surrogates of first-principle computational methods, such as density functional theory (DFT). While numerous quantum chemistry datasets focus on chemical properties and atomic forces, the ability to achieve accurate and efficient prediction of the Hamiltonian matrix is highly desired, as it is the most important and fundamental physical quantity that determines the quantum states of physical systems and chemical properties. In this work, we generate a new Quantum Hamiltonian dataset, named as QH9, to provide precise Hamiltonian matrices for 999 or 2998 molecular dynamics trajectories and 130,831 stable molecular geometries, based on the QM9 dataset. By designing benchmark tasks with various molecules, we show that current machine learning models have the capacity to predict Hamiltonian matrices for arbitrary molecules. Both the QH9 dataset and the baseline models are provided to the community through an open-source benchmark, which can be highly valuable for developing machine learning methods and accelerating molecular and materials design for scientific and technological applications. Our benchmark is publicly available at https://github.com/divelab/AIRS/tree/main/OpenDFT/QHBench.

Popular machine learning approaches forgo second-order information due to the difficulty of computing curvature in high dimensions. We present FOSI, a novel meta-algorithm that improves the performance of any base first-order optimizer by efficiently incorporating second-order information during the optimization process. In each iteration, FOSI implicitly splits the function into two quadratic functions defined on orthogonal subspaces, then uses a second-order method to minimize the first, and the base optimizer to minimize the other. We formally analyze FOSI's convergence and the conditions under which it improves a base optimizer. Our empirical evaluation demonstrates that FOSI improves the convergence rate and optimization time of first-order methods such as Heavy-Ball and Adam, and outperforms second-order methods (K-FAC and L-BFGS).

Training machine learning approaches for vulnerability identification and producing reliable tools to assist developers in implementing quality software -- free of vulnerabilities -- is challenging due to the lack of large datasets and real data. Researchers have been looking at these issues and building datasets. However, these datasets usually miss natural language artifacts and programming language diversity. We scraped the entire CVE details database for GitHub references and augmented the data with 3 security-related datasets. We used the data to create a ground-truth dataset of natural language artifacts (such as commit messages, commits comments, and summaries), meta-data and code changes. Our dataset integrates a total of 8057 security-relevant commits -- the equivalent to 5942 security patches -- from 1339 different projects spanning 146 different types of vulnerabilities and 20 languages. A dataset of 110k non-security-related commits is also provided. Data and scripts are all available on GitHub. Data is stored in a .CSV file. Codebases can be downloaded using our scripts. Our dataset is a valuable asset to answer research questions on different topics such as the identification of security-relevant information using NLP models; software engineering and security best practices; and, vulnerability detection and patching; and, security program analysis.

In recent years, there has been an exponential growth in the number of complex documents and texts that require a deeper understanding of machine learning methods to be able to accurately classify texts in many applications. Many machine learning approaches have achieved surpassing results in natural language processing. The success of these learning algorithms relies on their capacity to understand complex models and non-linear relationships within data. However, finding suitable structures, architectures, and techniques for text classification is a challenge for researchers. In this paper, a brief overview of text classification algorithms is discussed. This overview covers different text feature extractions, dimensionality reduction methods, existing algorithms and techniques, and evaluations methods. Finally, the limitations of each technique and their application in the real-world problem are discussed.

Large language models have emerged as a versatile tool but are challenging to apply to tasks lacking large inference budgets and large in-domain training sets. This work formalizes these constraints and distinguishes four important variables: the pretraining budget (for training before the target domain is known), the specialization budget (for training after the target domain is known), the inference budget, and the in-domain training set size. Across these settings, we compare different approaches from the machine learning literature. Limited by inference cost, we find better alternatives to the standard practice of training very large vanilla transformer models. In particular, we show that hyper-networks and mixture of experts have better perplexity for large pretraining budgets, while small models trained on importance sampled datasets are attractive for large specialization budgets.

Foundation models have revolutionized natural language processing through a ``train once, deploy anywhere'' paradigm, where a single pre-trained model adapts to countless downstream tasks without retraining. Access to a Physics Foundation Model (PFM) would be transformative -- democratizing access to high-fidelity simulations, accelerating scientific discovery, and eliminating the need for specialized solver development. Yet current physics-aware machine learning approaches remain fundamentally limited to single, narrow domains and require retraining for each new system. We present the General Physics Transformer (GPhyT), trained on 1.8 TB of diverse simulation data, that demonstrates foundation model capabilities are achievable for physics. Our key insight is that transformers can learn to infer governing dynamics from context, enabling a single model to simulate fluid-solid interactions, shock waves, thermal convection, and multi-phase dynamics without being told the underlying equations. GPhyT achieves three critical breakthroughs: (1) superior performance across multiple physics domains, outperforming specialized architectures by up to 29x, (2) zero-shot generalization to entirely unseen physical systems through in-context learning, and (3) stable long-term predictions through 50-timestep rollouts. By establishing that a single model can learn generalizable physical principles from data alone, this work opens the path toward a universal PFM that could transform computational science and engineering.

Researchers have used machine learning approaches to identify motion sickness in VR experience. These approaches demand an accurately-labeled, real-world, and diverse dataset for high accuracy and generalizability. As a starting point to address this need, we introduce `VR.net', a dataset offering approximately 12-hour gameplay videos from ten real-world games in 10 diverse genres. For each video frame, a rich set of motion sickness-related labels, such as camera/object movement, depth field, and motion flow, are accurately assigned. Building such a dataset is challenging since manual labeling would require an infeasible amount of time. Instead, we utilize a tool to automatically and precisely extract ground truth data from 3D engines' rendering pipelines without accessing VR games' source code. We illustrate the utility of VR.net through several applications, such as risk factor detection and sickness level prediction. We continuously expand VR.net and envision its next version offering 10X more data than the current form. We believe that the scale, accuracy, and diversity of VR.net can offer unparalleled opportunities for VR motion sickness research and beyond.

Social interactions form the foundation of human societies. Artificial intelligence has made significant progress in certain areas, but enabling machines to seamlessly understand social interactions remains an open challenge. It is important to address this gap by endowing machines with social capabilities. We identify three key capabilities needed for effective social understanding: 1) understanding multimodal social cues, 2) understanding multi-party dynamics, and 3) understanding beliefs. Building upon these foundations, we classify and review existing machine learning works on social understanding from the perspectives of verbal, non-verbal, and multimodal social cues. The verbal branch focuses on understanding linguistic signals such as speaker intent, dialogue sentiment, and commonsense reasoning. The non-verbal branch addresses techniques for perceiving social meaning from visual behaviors such as body gestures, gaze patterns, and facial expressions. The multimodal branch covers approaches that integrate verbal and non-verbal multimodal cues to holistically interpret social interactions such as recognizing emotions, conversational dynamics, and social situations. By reviewing the scope and limitations of current approaches and benchmarks, we aim to clarify the development trajectory and illuminate the path towards more comprehensive intelligence for social understanding. We hope this survey will spur further research interest and insights into this area.

Understanding biodiversity is a global challenge, in which DNA barcodes - short snippets of DNA that cluster by species - play a pivotal role. In particular, invertebrates, a highly diverse and under-explored group, pose unique taxonomic complexities. We explore machine learning approaches, comparing supervised CNNs, fine-tuned foundation models, and a DNA barcode-specific masking strategy across datasets of varying complexity. While simpler datasets and tasks favor supervised CNNs or fine-tuned transformers, challenging species-level identification demands a paradigm shift towards self-supervised pretraining. We propose BarcodeBERT, the first self-supervised method for general biodiversity analysis, leveraging a 1.5 M invertebrate DNA barcode reference library. This work highlights how dataset specifics and coverage impact model selection, and underscores the role of self-supervised pretraining in achieving high-accuracy DNA barcode-based identification at the species and genus level. Indeed, without the fine-tuning step, BarcodeBERT pretrained on a large DNA barcode dataset outperforms DNABERT and DNABERT-2 on multiple downstream classification tasks. The code repository is available at https://github.com/Kari-Genomics-Lab/BarcodeBERT

Armed conflict has led to an unprecedented number of internally displaced persons (IDPs) - individuals who are forced out of their homes but remain within their country. IDPs often urgently require shelter, food, and healthcare, yet prediction of when large fluxes of IDPs will cross into an area remains a major challenge for aid delivery organizations. Accurate forecasting of IDP migration would empower humanitarian aid groups to more effectively allocate resources during conflicts. We show that monthly flow of IDPs from province to province in both Syria and Yemen can be accurately forecasted one month in advance, using publicly available data. We model monthly IDP flow using data on food price, fuel price, wage, geospatial, and news data. We find that machine learning approaches can more accurately forecast migration trends than baseline persistence models. Our findings thus potentially enable proactive aid allocation for IDPs in anticipation of forecasted arrivals.

The increasing reliance on online recruitment platforms coupled with the adoption of AI technologies has highlighted the critical need for efficient resume classification methods. However, challenges such as small datasets, lack of standardized resume templates, and privacy concerns hinder the accuracy and effectiveness of existing classification models. In this work, we address these challenges by presenting a comprehensive approach to resume classification. We curated a large-scale dataset of 13,389 resumes from diverse sources and employed Large Language Models (LLMs) such as BERT and Gemma1.1 2B for classification. Our results demonstrate significant improvements over traditional machine learning approaches, with our best model achieving a top-1 accuracy of 92\% and a top-5 accuracy of 97.5\%. These findings underscore the importance of dataset quality and advanced model architectures in enhancing the accuracy and robustness of resume classification systems, thus advancing the field of online recruitment practices.

Rapid progress in the capabilities of machine learning approaches in natural language processing has culminated in the rise of large language models over the last two years. Recent works have shown unprecedented adoption of these for academic writing, especially in some fields, but their pervasiveness in astronomy has not been studied sufficiently. To remedy this, we extract words that ChatGPT uses more often than humans when generating academic text and search a total of 1 million articles for them. This way, we assess the frequency of word occurrence in published works in astronomy tracked by the NASA Astrophysics Data System since 2000. We then perform a statistical analysis of the occurrences. We identify a list of words favoured by ChatGPT and find a statistically significant increase for these words against a control group in 2024, which matches the trend in other disciplines. These results suggest a widespread adoption of these models in the writing of astronomy papers. We encourage organisations, publishers, and researchers to work together to identify ethical and pragmatic guidelines to maximise the benefits of these systems while maintaining scientific rigour.

With the huge growth in e-commerce domain, product recommendations have become an increasing field of interest amongst e-commerce companies. One of the more difficult tasks in product recommendations is size and fit predictions. There are a lot of size related returns and refunds in e-fashion domain which causes inconvenience to the customers as well as costs the company. Thus having a good size and fit recommendation system, which can predict the correct sizes for the customers will not only reduce size related returns and refunds but also improve customer experience. Early works in this field used traditional machine learning approaches to estimate customer and product sizes from purchase history. These methods suffered from cold start problem due to huge sparsity in the customer-product data. More recently, people have used deep learning to address this problem by embedding customer and product features. But none of them incorporates valuable customer feedback present on product pages along with the customer and product features. We propose a novel approach which can use information from customer reviews along with customer and product features for size and fit predictions. We demonstrate the effectiveness of our approach compared to using just product and customer features on 4 datasets. Our method shows an improvement of 1.37% - 4.31% in F1 (macro) score over the baseline across the 4 different datasets.

The increasing adoption of econometric and machine-learning approaches by empirical researchers has led to a widespread use of one data collection method: web scraping. Web scraping refers to the use of automated computer programs to access websites and download their content. The key argument of this paper is that na\"ive web scraping procedures can lead to sampling bias in the collected data. This article describes three sources of sampling bias in web-scraped data. More specifically, sampling bias emerges from web content being volatile (i.e., being subject to change), personalized (i.e., presented in response to request characteristics), and unindexed (i.e., abundance of a population register). In a series of examples, I illustrate the prevalence and magnitude of sampling bias. To support researchers and reviewers, this paper provides recommendations on anticipating, detecting, and overcoming sampling bias in web-scraped data.

Detecting empathy from video interactions is an emerging area of research. Video datasets, however, are often released as extracted features (i.e., tabular data) rather than raw footage due to privacy and ethical concerns. Prior research on such tabular datasets established tree-based classical machine learning approaches as the best-performing models. Motivated by the recent success of textual foundation models (i.e., large language models), we explore the use of tabular foundation models in empathy detection from tabular visual features. We experiment with two recent tabular foundation models - TabPFN v2 and TabICL - through in-context learning and fine-tuning setups. Our experiments on a public human-robot interaction benchmark demonstrate a significant boost in cross-subject empathy detection accuracy over several strong baselines (accuracy: 0.590 rightarrow 0.730; AUC: 0.564 rightarrow 0.669). In addition to performance improvement, we contribute novel insights and an evaluation setup to ensure generalisation on unseen subjects in this public benchmark. As the practice of releasing video features as tabular datasets is likely to persist due to privacy constraints, our findings will be widely applicable to future empathy detection video datasets as well.

Robot-moderated group discussions have the potential to facilitate engaging and productive interactions among human participants. Previous work on topic management in conversational agents has predominantly focused on human engagement and topic personalization, with the agent having an active role in the discussion. Also, studies have shown the usefulness of including robots in groups, yet further exploration is still needed for robots to learn when to change the topic while facilitating discussions. Accordingly, our work investigates the suitability of machine-learning models and audiovisual non-verbal features in predicting appropriate topic changes. We utilized interactions between a robot moderator and human participants, which we annotated and used for extracting acoustic and body language-related features. We provide a detailed analysis of the performance of machine learning approaches using sequential and non-sequential data with different sets of features. The results indicate promising performance in classifying inappropriate topic changes, outperforming rule-based approaches. Additionally, acoustic features exhibited comparable performance and robustness compared to the complete set of multimodal features. Our annotated data is publicly available at https://github.com/ghadj/topic-change-robot-discussions-data-2024.

Biomedical image segmentation is critical for accurate identification and analysis of anatomical structures in medical imaging, particularly in cardiac MRI. Manual segmentation is labor-intensive, time-consuming, and prone to errors, highlighting the need for automated methods. However, current machine learning approaches face challenges like overfitting and data demands. To tackle these issues, we propose a new UU-Mamba model, integrating the U-Mamba model with the Sharpness-Aware Minimization (SAM) optimizer and an uncertainty-aware loss function. SAM enhances generalization by locating flat minima in the loss landscape, thus reducing overfitting. The uncertainty-aware loss combines region-based, distribution-based, and pixel-based loss designs to improve segmentation accuracy and robustness. Evaluation of our method is performed on the ACDC cardiac dataset, outperforming state-of-the-art models including TransUNet, Swin-Unet, nnUNet, and nnFormer. Our approach achieves Dice Similarity Coefficient (DSC) and Mean Squared Error (MSE) scores, demonstrating its effectiveness in cardiac MRI segmentation.

Recent advancements in conversational AI have created an urgent need for safety guardrails that prevent users from being exposed to offensive and dangerous content. Much of this work relies on human ratings and feedback, but does not account for the fact that perceptions of offense and safety are inherently subjective and that there may be systematic disagreements between raters that align with their socio-demographic identities. Instead, current machine learning approaches largely ignore rater subjectivity and use gold standards that obscure disagreements (e.g., through majority voting). In order to better understand the socio-cultural leanings of such tasks, we propose a comprehensive disagreement analysis framework to measure systematic diversity in perspectives among different rater subgroups. We then demonstrate its utility by applying this framework to a dataset of human-chatbot conversations rated by a demographically diverse pool of raters. Our analysis reveals specific rater groups that have more diverse perspectives than the rest, and informs demographic axes that are crucial to consider for safety annotations.

Knowledge of mixtures' phase equilibria is crucial in nature and technical chemistry. Phase equilibria calculations of mixtures require activity coefficients. However, experimental data on activity coefficients is often limited due to high cost of experiments. For an accurate and efficient prediction of activity coefficients, machine learning approaches have been recently developed. However, current machine learning approaches still extrapolate poorly for activity coefficients of unknown molecules. In this work, we introduce the SMILES-to-Properties-Transformer (SPT), a natural language processing network to predict binary limiting activity coefficients from SMILES codes. To overcome the limitations of available experimental data, we initially train our network on a large dataset of synthetic data sampled from COSMO-RS (10 Million data points) and then fine-tune the model on experimental data (20 870 data points). This training strategy enables SPT to accurately predict limiting activity coefficients even for unknown molecules, cutting the mean prediction error in half compared to state-of-the-art models for activity coefficient predictions such as COSMO-RS, UNIFAC, and improving on recent machine learning approaches.

In the last years, there have been significant developments in the area of Question Answering over Knowledge Graphs (KGQA). Despite all the notable advancements, current KGQA datasets only provide the answers as the direct output result of the formal query, rather than full sentences incorporating question context. For achieving coherent answers sentence with the question's vocabulary, template-based verbalization so are usually employed for a better representation of answers, which in turn require extensive expert intervention. Thus, making way for machine learning approaches; however, there is a scarcity of datasets that empower machine learning models in this area. Hence, we provide the VANiLLa dataset which aims at reducing this gap by offering answers in natural language sentences. The answer sentences in this dataset are syntactically and semantically closer to the question than to the triple fact. Our dataset consists of over 100k simple questions adapted from the CSQA and SimpleQuestionsWikidata datasets and generated using a semi-automatic framework. We also present results of training our dataset on multiple baseline models adapted from current state-of-the-art Natural Language Generation (NLG) architectures. We believe that this dataset will allow researchers to focus on finding suitable methodologies and architectures for answer verbalization.

Super Resolution is the problem of recovering a high-resolution image from a single or multiple low-resolution images of the same scene. It is an ill-posed problem since high frequency visual details of the scene are completely lost in low-resolution images. To overcome this, many machine learning approaches have been proposed aiming at training a model to recover the lost details in the new scenes. Such approaches include the recent successful effort in utilizing deep learning techniques to solve super resolution problem. As proven, data itself plays a significant role in the machine learning process especially deep learning approaches which are data hungry. Therefore, to solve the problem, the process of gathering data and its formation could be equally as vital as the machine learning technique used. Herein, we are proposing a new data acquisition technique for gathering real image data set which could be used as an input for super resolution, noise cancellation and quality enhancement techniques. We use a beam-splitter to capture the same scene by a low resolution camera and a high resolution camera. Since we also release the raw images, this large-scale dataset could be used for other tasks such as ISP generation. Unlike current small-scale dataset used for these tasks, our proposed dataset includes 11,421 pairs of low-resolution high-resolution images of diverse scenes. To our knowledge this is the most complete dataset for super resolution, ISP and image quality enhancement. The benchmarking result shows how the new dataset can be successfully used to significantly improve the quality of real-world image super resolution.

Sign Language Recognition (SLR) involves the automatic identification and classification of sign gestures from images or video, converting them into text or speech to improve accessibility for the hearing-impaired community. In Bangladesh, Bangla Sign Language (BdSL) serves as the primary mode of communication for many individuals with hearing impairments. This study fine-tunes state-of-the-art video transformer architectures -- VideoMAE, ViViT, and TimeSformer -- on BdSLW60 (arXiv:2402.08635), a small-scale BdSL dataset with 60 frequent signs. We standardized the videos to 30 FPS, resulting in 9,307 user trial clips. To evaluate scalability and robustness, the models were also fine-tuned on BdSLW401 (arXiv:2503.02360), a large-scale dataset with 401 sign classes. Additionally, we benchmark performance against public datasets, including LSA64 and WLASL. Data augmentation techniques such as random cropping, horizontal flipping, and short-side scaling were applied to improve model robustness. To ensure balanced evaluation across folds during model selection, we employed 10-fold stratified cross-validation on the training set, while signer-independent evaluation was carried out using held-out test data from unseen users U4 and U8. Results show that video transformer models significantly outperform traditional machine learning and deep learning approaches. Performance is influenced by factors such as dataset size, video quality, frame distribution, frame rate, and model architecture. Among the models, the VideoMAE variant (MCG-NJU/videomae-base-finetuned-kinetics) achieved the highest accuracies of 95.5% on the frame rate corrected BdSLW60 dataset and 81.04% on the front-facing signs of BdSLW401 -- demonstrating strong potential for scalable and accurate BdSL recognition.

Accurate electricity load forecasting is essential for grid stability, resource optimization, and renewable energy integration. While transformer-based deep learning models like TimeGPT have gained traction in time-series forecasting, their effectiveness in long-term electricity load prediction remains uncertain. This study evaluates forecasting models ranging from classical regression techniques to advanced deep learning architectures using data from the ESD 2025 competition. The dataset includes two years of historical electricity load data, alongside temperature and global horizontal irradiance (GHI) across five sites, with a one-day-ahead forecasting horizon. Since actual test set load values remain undisclosed, leveraging predicted values would accumulate errors, making this a long-term forecasting challenge. We employ (i) Principal Component Analysis (PCA) for dimensionality reduction and (ii) frame the task as a regression problem, using temperature and GHI as covariates to predict load for each hour, (iii) ultimately stacking 24 models to generate yearly forecasts. Our results reveal that deep learning models, including TimeGPT, fail to consistently outperform simpler statistical and machine learning approaches due to the limited availability of training data and exogenous variables. In contrast, XGBoost, with minimal feature engineering, delivers the lowest error rates across all test cases while maintaining computational efficiency. This highlights the limitations of deep learning in long-term electricity forecasting and reinforces the importance of model selection based on dataset characteristics rather than complexity. Our study provides insights into practical forecasting applications and contributes to the ongoing discussion on the trade-offs between traditional and modern forecasting methods.

Grid decarbonization for climate change requires dispatchable carbon-free energy like nuclear fusion. The tokamak concept offers a promising path for fusion, but one of the foremost challenges in implementation is the occurrence of energetic plasma disruptions. In this study, we delve into Machine Learning approaches to predict plasma state outcomes. Our contributions are twofold: (1) We present a novel application of Continuous Convolutional Neural Networks for disruption prediction and (2) We examine the advantages and disadvantages of continuous models over discrete models for disruption prediction by comparing our model with the previous, discrete state of the art, and show that continuous models offer significantly better performance (Area Under the Receiver Operating Characteristic Curve = 0.974 v.s. 0.799) with fewer parameters

Foundation models have emerged as critical components in a variety of artificial intelligence applications, and showcase significant success in natural language processing and several other domains. Meanwhile, the field of graph machine learning is witnessing a paradigm transition from shallow methods to more sophisticated deep learning approaches. The capabilities of foundation models to generalize and adapt motivate graph machine learning researchers to discuss the potential of developing a new graph learning paradigm. This paradigm envisions models that are pre-trained on extensive graph data and can be adapted for various graph tasks. Despite this burgeoning interest, there is a noticeable lack of clear definitions and systematic analyses pertaining to this new domain. To this end, this article introduces the concept of Graph Foundation Models (GFMs), and offers an exhaustive explanation of their key characteristics and underlying technologies. We proceed to classify the existing work related to GFMs into three distinct categories, based on their dependence on graph neural networks and large language models. In addition to providing a thorough review of the current state of GFMs, this article also outlooks potential avenues for future research in this rapidly evolving domain.

The abundance of data has given machine learning considerable momentum in natural sciences and engineering, though modeling of physical processes is often difficult. A particularly tough problem is the efficient representation of geometric boundaries. Triangularized geometric boundaries are well understood and ubiquitous in engineering applications. However, it is notoriously difficult to integrate them into machine learning approaches due to their heterogeneity with respect to size and orientation. In this work, we introduce an effective theory to model particle-boundary interactions, which leads to our new Boundary Graph Neural Networks (BGNNs) that dynamically modify graph structures to obey boundary conditions. The new BGNNs are tested on complex 3D granular flow processes of hoppers, rotating drums and mixers, which are all standard components of modern industrial machinery but still have complicated geometry. BGNNs are evaluated in terms of computational efficiency as well as prediction accuracy of particle flows and mixing entropies. BGNNs are able to accurately reproduce 3D granular flows within simulation uncertainties over hundreds of thousands of simulation timesteps. Most notably, in our experiments, particles stay within the geometric objects without using handcrafted conditions or restrictions.

BigCloneBench is a well-known and widely used large-scale dataset for the evaluation of recall of clone detection tools. It has been beneficial for research on clone detection and has become a standard in evaluating the performance of clone detection tools. More recently, it has also been widely used as a dataset to evaluate machine learning approaches to semantic clone detection or code similarity detection for functional or semantic similarity. This paper demonstrates that BigCloneBench is problematic to use as ground truth for learning or evaluating semantic code similarity, and highlights the aspects of BigCloneBench that affect the ground truth quality. A manual investigation of a statistically significant random sample of 406 Weak Type-3/Type-4 clone pairs revealed that 93% of them do not have a similar functionality and are therefore mislabelled. In a literature review of 179 papers that use BigCloneBench as a dataset, we found 139 papers that used BigCloneBench to evaluate semantic clone detection and where the results are threatened in their validity by the mislabelling. As such, these papers often report high F1 scores (e.g., above 0.9), which indicates overfitting to dataset-specific artefacts rather than genuine semantic similarity detection. We emphasise that using BigCloneBench remains valid for the intended purpose of evaluating syntactic or textual clone detection of Type-1, Type-2, and Type-3 clones. We acknowledge the important contributions of BigCloneBench to two decades of traditional clone detection research. However, the usage of BigCloneBench beyond the intended purpose without careful consideration of its limitations has led to misleading results and conclusions, and potentially harmed the field of semantic clone detection.

A manual assessment of sperm motility requires microscopy observation, which is challenging due to the fast-moving spermatozoa in the field of view. To obtain correct results, manual evaluation requires extensive training. Therefore, computer-assisted sperm analysis (CASA) has become increasingly used in clinics. Despite this, more data is needed to train supervised machine learning approaches in order to improve accuracy and reliability in the assessment of sperm motility and kinematics. In this regard, we provide a dataset called VISEM-Tracking with 20 video recordings of 30 seconds of wet sperm preparations with manually annotated bounding-box coordinates and a set of sperm characteristics analyzed by experts in the domain. In addition to the annotated data, we provide unlabeled video clips for easy-to-use access and analysis of the data via methods such as self- or unsupervised learning. As part of this paper, we present baseline sperm detection performances using the YOLOv5 deep learning model trained on the VISEM-Tracking dataset. As a result, we show that the dataset can be used to train complex deep learning models to analyze spermatozoa. The dataset is publicly available at https://zenodo.org/record/7293726.

In this work, we introduce Multiple Embedding Model for EHR (MEME), an approach that views Electronic Health Records (EHR) as multimodal data. This approach incorporates "pseudo-notes", textual representations of tabular EHR concepts such as diagnoses and medications, and allows us to effectively employ Large Language Models (LLMs) for EHR representation. This framework also adopts a multimodal approach, embedding each EHR modality separately. We demonstrate the effectiveness of MEME by applying it to several tasks within the Emergency Department across multiple hospital systems. Our findings show that MEME surpasses the performance of both single modality embedding methods and traditional machine learning approaches. However, we also observe notable limitations in generalizability across hospital institutions for all tested models.

The idea of video super resolution is to use different view points of a single scene to enhance the overall resolution and quality. Classical energy minimization approaches first establish a correspondence of the current frame to all its neighbors in some radius and then use this temporal information for enhancement. In this paper, we propose the first variational super resolution approach that computes several super resolved frames in one batch optimization procedure by incorporating motion information between the high-resolution image frames themselves. As a consequence, the number of motion estimation problems grows linearly in the number of frames, opposed to a quadratic growth of classical methods and temporal consistency is enforced naturally. We use infimal convolution regularization as well as an automatic parameter balancing scheme to automatically determine the reliability of the motion information and reweight the regularization locally. We demonstrate that our approach yields state-of-the-art results and even is competitive with machine learning approaches.

Prediction of future movement of stock prices has been a subject matter of many research work. In this work, we propose a hybrid approach for stock price prediction using machine learning and deep learning-based methods. We select the NIFTY 50 index values of the National Stock Exchange of India, over a period of four years, from January 2015 till December 2019. Based on the NIFTY data during the said period, we build various predictive models using machine learning approaches, and then use those models to predict the Close value of NIFTY 50 for the year 2019, with a forecast horizon of one week. For predicting the NIFTY index movement patterns, we use a number of classification methods, while for forecasting the actual Close values of NIFTY index, various regression models are built. We, then, augment our predictive power of the models by building a deep learning-based regression model using Convolutional Neural Network with a walk-forward validation. The CNN model is fine-tuned for its parameters so that the validation loss stabilizes with increasing number of iterations, and the training and validation accuracies converge. We exploit the power of CNN in forecasting the future NIFTY index values using three approaches which differ in number of variables used in forecasting, number of sub-models used in the overall models and, size of the input data for training the models. Extensive results are presented on various metrics for all classification and regression models. The results clearly indicate that CNN-based multivariate forecasting model is the most effective and accurate in predicting the movement of NIFTY index values with a weekly forecast horizon.

Distributed and federated learning algorithms and techniques associated primarily with minimization problems. However, with the increase of minimax optimization and variational inequality problems in machine learning, the necessity of designing efficient distributed/federated learning approaches for these problems is becoming more apparent. In this paper, we provide a unified convergence analysis of communication-efficient local training methods for distributed variational inequality problems (VIPs). Our approach is based on a general key assumption on the stochastic estimates that allows us to propose and analyze several novel local training algorithms under a single framework for solving a class of structured non-monotone VIPs. We present the first local gradient descent-accent algorithms with provable improved communication complexity for solving distributed variational inequalities on heterogeneous data. The general algorithmic framework recovers state-of-the-art algorithms and their sharp convergence guarantees when the setting is specialized to minimization or minimax optimization problems. Finally, we demonstrate the strong performance of the proposed algorithms compared to state-of-the-art methods when solving federated minimax optimization problems.

This study presents an explainable artificial intelligent (XAI) model for predicting pile driving vibrations in Bangkok's soft clay subsoil. A deep neural network was developed using a dataset of 1,018 real-world pile driving measurements, encompassing variations in pile dimensions, hammer characteristics, sensor locations, and vibration measurement axes. The model achieved a mean absolute error (MAE) of 0.276, outperforming traditional empirical methods and other machine learning approaches such as XGBoost and CatBoost. SHapley Additive exPlanations (SHAP) analysis was employed to interpret the model's predictions, revealing complex relationships between input features and peak particle velocity (PPV). Distance from the pile driving location emerged as the most influential factor, followed by hammer weight and pile size. Non-linear relationships and threshold effects were observed, providing new insights into vibration propagation in soft clay. A web-based application was developed to facilitate adoption by practicing engineers, bridging the gap between advanced machine learning techniques and practical engineering applications. This research contributes to the field of geotechnical engineering by offering a more accurate and nuanced approach to predicting pile driving vibrations, with implications for optimizing construction practices and mitigating environmental impacts in urban areas. The model and its source code are publicly available, promoting transparency and reproducibility in geotechnical research.

The complex nature of big biological systems pushed some scientists to classify its understanding under the inconceivable missions. Different leveled challenges complicated this task, one of is the prediction of a protein's function. In recent years, significant progress has been made in this field through the development of various machine learning approaches. However, most existing methods formulate the task as a multi-classification problem, i.e assigning predefined labels to proteins. In this work, we propose a novel approach, Prot2Text, which predicts a protein function's in a free text style, moving beyond the conventional binary or categorical classifications. By combining Graph Neural Networks(GNNs) and Large Language Models(LLMs), in an encoder-decoder framework, our model effectively integrates diverse data types including proteins' sequences, structures, and textual annotations. This multimodal approach allows for a holistic representation of proteins' functions, enabling the generation of detailed and accurate descriptions. To evaluate our model, we extracted a multimodal protein dataset from SwissProt, and demonstrate empirically the effectiveness of Prot2Text. These results highlight the transformative impact of multimodal models, specifically the fusion of GNNs and LLMs, empowering researchers with powerful tools for more accurate prediction of proteins' functions. The code, the models and a demo will be publicly released.

Effective cyber threat recognition and prevention demand comprehensible forecasting systems, as prior approaches commonly offer limited and, ultimately, unconvincing information. We introduce Simplified Plaintext Language (SPLAIN), a natural language generator that converts warning data into user-friendly cyber threat explanations. SPLAIN is designed to generate clear, actionable outputs, incorporating hierarchically organized explanatory details about input data and system functionality. Given the inputs of individual sensor-induced forecasting signals and an overall warning from a fusion module, SPLAIN queries each signal for information on contributing sensors and data signals. This collected data is processed into a coherent English explanation, encompassing forecasting, sensing, and data elements for user review. SPLAIN's template-based approach ensures consistent warning structure and vocabulary. SPLAIN's hierarchical output structure allows each threat and its components to be expanded to reveal underlying explanations on demand. Our conclusions emphasize the need for designers to specify the "how" and "why" behind cyber warnings, advocate for simple structured templates in generating consistent explanations, and recognize that direct causal links in Machine Learning approaches may not always be identifiable, requiring some explanations to focus on general methodologies, such as model and training data.

Data-driven techniques have a large potential to transform and accelerate the chemical sciences. However, chemical sciences also pose the unique challenge of very diverse, small, fuzzy datasets that are difficult to leverage in conventional machine learning approaches completely. A new class of models, general-purpose models (GPMs) such as large language models, have shown the ability to solve tasks they have not been directly trained on, and to flexibly operate with low amounts of data in different formats. In this review, we discuss fundamental building principles of GPMs and review recent applications of those models in the chemical sciences across the entire scientific process. While many of these applications are still in the prototype phase, we expect that the increasing interest in GPMs will make many of them mature in the coming years.

The spatio-temporal relations of impacts of extreme events and their drivers in climate data are not fully understood and there is a need of machine learning approaches to identify such spatio-temporal relations from data. The task, however, is very challenging since there are time delays between extremes and their drivers, and the spatial response of such drivers is inhomogeneous. In this work, we propose a first approach and benchmarks to tackle this challenge. Our approach is trained end-to-end to predict spatio-temporally extremes and spatio-temporally drivers in the physical input variables jointly. By enforcing the network to predict extremes from spatio-temporal binary masks of identified drivers, the network successfully identifies drivers that are correlated with extremes. We evaluate our approach on three newly created synthetic benchmarks, where two of them are based on remote sensing or reanalysis climate data, and on two real-world reanalysis datasets. The source code and datasets are publicly available at the project page https://hakamshams.github.io/IDE.

Complex networks have become essential tools for understanding diverse phenomena in social systems, traffic systems, biomolecular systems, and financial systems. Identifying critical nodes is a central theme in contemporary research, serving as a vital bridge between theoretical foundations and practical applications. Nevertheless, the intrinsic complexity and structural heterogeneity characterizing real-world networks, with particular emphasis on dynamic and higher-order networks, present substantial obstacles to the development of universal frameworks for critical node identification. This paper provides a comprehensive review of critical node identification techniques, categorizing them into seven main classes: centrality, critical nodes deletion problem, influence maximization, network control, artificial intelligence, higher-order and dynamic methods. Our review bridges the gaps in existing surveys by systematically classifying methods based on their methodological foundations and practical implications, and by highlighting their strengths, limitations, and applicability across different network types. Our work enhances the understanding of critical node research by identifying key challenges, such as algorithmic universality, real-time evaluation in dynamic networks, analysis of higher-order structures, and computational efficiency in large-scale networks. The structured synthesis consolidates current progress and highlights open questions, particularly in modeling temporal dynamics, advancing efficient algorithms, integrating machine learning approaches, and developing scalable and interpretable metrics for complex systems.

This study explores the potential of utilizing administrative claims data, combined with advanced machine learning and deep learning techniques, to predict the progression of Chronic Kidney Disease (CKD) to End-Stage Renal Disease (ESRD). We analyze a comprehensive, 10-year dataset provided by a major health insurance organization to develop prediction models for multiple observation windows using traditional machine learning methods such as Random Forest and XGBoost as well as deep learning approaches such as Long Short-Term Memory (LSTM) networks. Our findings demonstrate that the LSTM model, particularly with a 24-month observation window, exhibits superior performance in predicting ESRD progression, outperforming existing models in the literature. We further apply SHapley Additive exPlanations (SHAP) analysis to enhance interpretability, providing insights into the impact of individual features on predictions at the individual patient level. This study underscores the value of leveraging administrative claims data for CKD management and predicting ESRD progression.

Clouds play a significant role in global temperature regulation through their effect on planetary albedo. Anthropogenic emissions of aerosols can alter the albedo of clouds, but the extent of this effect, and its consequent impact on temperature change, remains uncertain. Human-induced clouds caused by ship aerosol emissions, commonly referred to as ship tracks, provide visible manifestations of this effect distinct from adjacent cloud regions and therefore serve as a useful sandbox to study human-induced clouds. However, the lack of large-scale ship track data makes it difficult to deduce their general effects on cloud formation. Towards developing automated approaches to localize ship tracks at scale, we present CloudTracks, a dataset containing 3,560 satellite images labeled with more than 12,000 ship track instance annotations. We train semantic segmentation and instance segmentation model baselines on our dataset and find that our best model substantially outperforms previous state-of-the-art for ship track localization (61.29 vs. 48.65 IoU). We also find that the best instance segmentation model is able to identify the number of ship tracks in each image more accurately than the previous state-of-the-art (1.64 vs. 4.99 MAE). However, we identify cases where the best model struggles to accurately localize and count ship tracks, so we believe CloudTracks will stimulate novel machine learning approaches to better detect elongated and overlapping features in satellite images. We release our dataset openly at {zenodo.org/records/10042922}.

Implicit neural representations (INRs) have arisen as useful methods for representing signals on Euclidean domains. By parameterizing an image as a multilayer perceptron (MLP) on Euclidean space, INRs effectively represent signals in a way that couples spatial and spectral features of the signal that is not obvious in the usual discrete representation, paving the way for continuous signal processing and machine learning approaches that were not previously possible. Although INRs using sinusoidal activation functions have been studied in terms of Fourier theory, recent works have shown the advantage of using wavelets instead of sinusoids as activation functions, due to their ability to simultaneously localize in both frequency and space. In this work, we approach such INRs and demonstrate how they resolve high-frequency features of signals from coarse approximations done in the first layer of the MLP. This leads to multiple prescriptions for the design of INR architectures, including the use of complex wavelets, decoupling of low and band-pass approximations, and initialization schemes based on the singularities of the desired signal.

Couples' relationships affect the physical health and emotional well-being of partners. Automatically recognizing each partner's emotions could give a better understanding of their individual emotional well-being, enable interventions and provide clinical benefits. In the paper, we summarize and synthesize works that have focused on developing and evaluating systems to automatically recognize the emotions of each partner based on couples' interaction or conversation contexts. We identified 28 articles from IEEE, ACM, Web of Science, and Google Scholar that were published between 2010 and 2021. We detail the datasets, features, algorithms, evaluation, and results of each work as well as present main themes. We also discuss current challenges, research gaps and propose future research directions. In summary, most works have used audio data collected from the lab with annotations done by external experts and used supervised machine learning approaches for binary classification of positive and negative affect. Performance results leave room for improvement with significant research gaps such as no recognition using data from daily life. This survey will enable new researchers to get an overview of this field and eventually enable the development of emotion recognition systems to inform interventions to improve the emotional well-being of couples.

A critical aspect of power systems research is the availability of suitable data, access to which is limited by privacy concerns and the sensitive nature of energy infrastructure. This lack of data, in turn, hinders the development of modern research avenues such as machine learning approaches or stochastic formulations. To overcome this challenge, this paper proposes a systematic, data-driven framework for reconstructing high-fidelity time series, using publicly-available grid snapshots and historical data published by transmission system operators. The proposed approach, from geo-spatial data and generation capacity reconstruction, to time series disaggregation, is applied to the French transmission grid. Thereby, synthetic but highly realistic time series data, spanning multiple years with a 5-minute granularity, is generated at the individual component level.

How can we effectively engineer a computer vision system that is able to interpret videos from unconstrained mobility platforms like UAVs? One promising option is to make use of image restoration and enhancement algorithms from the area of computational photography to improve the quality of the underlying frames in a way that also improves automatic visual recognition. Along these lines, exploratory work is needed to find out which image pre-processing algorithms, in combination with the strongest features and supervised machine learning approaches, are good candidates for difficult scenarios like motion blur, weather, and mis-focus -- all common artifacts in UAV acquired images. This paper summarizes the protocols and results of Track 1 of the UG^2+ Challenge held in conjunction with IEEE/CVF CVPR 2019. The challenge looked at two separate problems: (1) object detection improvement in video, and (2) object classification improvement in video. The challenge made use of the UG^2 (UAV, Glider, Ground) dataset, which is an established benchmark for assessing the interplay between image restoration and enhancement and visual recognition. 16 algorithms were submitted by academic and corporate teams, and a detailed analysis of how they performed on each challenge problem is reported here.

Proteins perform nearly all cellular functions and constitute most drug targets, making their analysis fundamental to understanding human biology in health and disease. Tandem mass spectrometry (MS^2) is the major analytical technique in proteomics that identifies peptides by ionizing them, fragmenting them, and using the resulting mass spectra to identify and quantify proteins in biological samples. In MS^2 analysis, peptide fragment ion probability prediction plays a critical role, enhancing the accuracy of peptide identification from mass spectra as a complement to the intensity information. Current approaches rely on global statistics of fragmentation, which assumes that a fragment's probability is uniform across all peptides. Nevertheless, this assumption is oversimplified from a biochemical principle point of view and limits accurate prediction. To address this gap, we present Pep2Prob, the first comprehensive dataset and benchmark designed for peptide-specific fragment ion probability prediction. The proposed dataset contains fragment ion probability statistics for 608,780 unique precursors (each precursor is a pair of peptide sequence and charge state), summarized from more than 183 million high-quality, high-resolution, HCD MS^2 spectra with validated peptide assignments and fragmentation annotations. We establish baseline performance using simple statistical rules and learning-based methods, and find that models leveraging peptide-specific information significantly outperform previous methods using only global fragmentation statistics. Furthermore, performance across benchmark models with increasing capacities suggests that the peptide-fragmentation relationship exhibits complex nonlinearities requiring sophisticated machine learning approaches.

This paper introduces a novel Hamiltonian-inspired neural network approach to credit scoring, designed to address the challenges of class imbalance and out-of-time (OOT) prediction in financial risk management. Drawing from concepts in Hamiltonian mechanics, we develop a symplectic optimizer and a new loss function to capture the complex dynamics of credit risk evolution. Using the Freddie Mac Single-Family Loan-Level Dataset, we evaluate our model's performance against other machine learning approaches. Our method shows superior discriminative power in OOT scenarios, as measured by the Area Under the Curve (AUC), indicating better ranking ability and robustness to class imbalance. The Hamiltonian-inspired approach shows particular strength in maintaining consistent performance between in-sample and OOT test sets, suggesting improved generalization to future, unseen data. These findings suggest that physics-inspired techniques offer a promising direction for developing more robust and reliable credit scoring models, particularly in uncertain economic situations.

We introduce CARLA, an open-source simulator for autonomous driving research. CARLA has been developed from the ground up to support development, training, and validation of autonomous urban driving systems. In addition to open-source code and protocols, CARLA provides open digital assets (urban layouts, buildings, vehicles) that were created for this purpose and can be used freely. The simulation platform supports flexible specification of sensor suites and environmental conditions. We use CARLA to study the performance of three approaches to autonomous driving: a classic modular pipeline, an end-to-end model trained via imitation learning, and an end-to-end model trained via reinforcement learning. The approaches are evaluated in controlled scenarios of increasing difficulty, and their performance is examined via metrics provided by CARLA, illustrating the platform's utility for autonomous driving research. The supplementary video can be viewed at https://youtu.be/Hp8Dz-Zek2E

In recent years, Data Science has become increasingly relevant as a support tool for industry, significantly enhancing decision-making in a way never seen before. In this context, the MLOps discipline emerges as a solution to automate the life cycle of Machine Learning models, ranging from experimentation to monitoring in productive environments. Research results shows MLOps is a constantly evolving discipline, with challenges and solutions for integrating development and production environments, publishing models in production environments, and monitoring models throughout the end to end development lifecycle. This paper contributes to the understanding of MLOps techniques and their most diverse applications.

Automated Machine Learning (AutoML) approaches encompass traditional methods that optimize fixed pipelines for model selection and ensembling, as well as newer LLM-based frameworks that autonomously build pipelines. While LLM-based agents have shown promise in automating machine learning tasks, they often generate low-diversity and suboptimal code, even after multiple iterations. To overcome these limitations, we introduce Tree-Search Enhanced LLM Agents (SELA), an innovative agent-based system that leverages Monte Carlo Tree Search (MCTS) to optimize the AutoML process. By representing pipeline configurations as trees, our framework enables agents to conduct experiments intelligently and iteratively refine their strategies, facilitating a more effective exploration of the machine learning solution space. This novel approach allows SELA to discover optimal pathways based on experimental feedback, improving the overall quality of the solutions. In an extensive evaluation across 20 machine learning datasets, we compare the performance of traditional and agent-based AutoML methods, demonstrating that SELA achieves a win rate of 65% to 80% against each baseline across all datasets. These results underscore the significant potential of agent-based strategies in AutoML, offering a fresh perspective on tackling complex machine learning challenges.

A subgraph is constructed by using a subset of vertices and edges of a given graph. There exist many graph properties that are hereditary for subgraphs. Hence, researchers from different communities have paid a great deal of attention in studying numerous subgraph problems, on top of the ordinary graph problems. Many algorithms are proposed in studying subgraph problems, where one common approach is by extracting the patterns and structures of a given graph. Due to the complex structures of certain types of graphs and to improve overall performances of the existing frameworks, machine learning techniques have recently been employed in dealing with various subgraph problems. In this article, we present a comprehensive review on five well known subgraph problems that have been tackled by using machine learning methods. They are subgraph isomorphism (both counting and matching), maximum common subgraph, community detection and community search problems. We provide an outline of each proposed method, and examine its designs and performances. We also explore non-learning-based algorithms for each problem and a brief discussion is given. We then suggest some promising research directions in this area, hoping that relevant subgraph problems can be tackled by using a similar strategy. Since there is a huge growth in employing machine learning techniques in recent years, we believe that this survey will serve as a good reference point to relevant research communities.

Numerical approximations of partial differential equations (PDEs) are routinely employed to formulate the solution of physics, engineering and mathematical problems involving functions of several variables, such as the propagation of heat or sound, fluid flow, elasticity, electrostatics, electrodynamics, and more. While this has led to solving many complex phenomena, there are some limitations. Conventional approaches such as Finite Element Methods (FEMs) and Finite Differential Methods (FDMs) require considerable time and are computationally expensive. In contrast, data driven machine learning-based methods such as neural networks provide a faster, fairly accurate alternative, and have certain advantages such as discretization invariance and resolution invariance. This article aims to provide a comprehensive insight into how data-driven approaches can complement conventional techniques to solve engineering and physics problems, while also noting some of the major pitfalls of machine learning-based approaches. Furthermore, we highlight, a novel and fast machine learning-based approach (~1000x) to learning the solution operator of a PDE operator learning. We will note how these new computational approaches can bring immense advantages in tackling many problems in fundamental and applied physics.

Visual Speech Recognition (VSR) is the process of recognizing or interpreting speech by watching the lip movements of the speaker. Recent machine learning based approaches model VSR as a classification problem; however, the scarcity of training data leads to error-prone systems with very low accuracies in predicting unseen classes. To solve this problem, we present a novel approach to zero-shot learning by generating new classes using Generative Adversarial Networks (GANs), and show how the addition of unseen class samples increases the accuracy of a VSR system by a significant margin of 27% and allows it to handle speaker-independent out-of-vocabulary phrases. We also show that our models are language agnostic and therefore capable of seamlessly generating, using English training data, videos for a new language (Hindi). To the best of our knowledge, this is the first work to show empirical evidence of the use of GANs for generating training samples of unseen classes in the domain of VSR, hence facilitating zero-shot learning. We make the added videos for new classes publicly available along with our code.

Machine learning (ML) approaches have demonstrated promising results in a wide range of healthcare applications. Data plays a crucial role in developing ML-based healthcare systems that directly affect people's lives. Many of the ethical issues surrounding the use of ML in healthcare stem from structural inequalities underlying the way we collect, use, and handle data. Developing guidelines to improve documentation practices regarding the creation, use, and maintenance of ML healthcare datasets is therefore of critical importance. In this work, we introduce Healthsheet, a contextualized adaptation of the original datasheet questionnaire ~gebru2018datasheets for health-specific applications. Through a series of semi-structured interviews, we adapt the datasheets for healthcare data documentation. As part of the Healthsheet development process and to understand the obstacles researchers face in creating datasheets, we worked with three publicly-available healthcare datasets as our case studies, each with different types of structured data: Electronic health Records (EHR), clinical trial study data, and smartphone-based performance outcome measures. Our findings from the interviewee study and case studies show 1) that datasheets should be contextualized for healthcare, 2) that despite incentives to adopt accountability practices such as datasheets, there is a lack of consistency in the broader use of these practices 3) how the ML for health community views datasheets and particularly Healthsheets as diagnostic tool to surface the limitations and strength of datasets and 4) the relative importance of different fields in the datasheet to healthcare concerns.

We tackle the problem of highly-accurate, holistic performance capture for the face, body and hands simultaneously. Motion-capture technologies used in film and game production typically focus only on face, body or hand capture independently, involve complex and expensive hardware and a high degree of manual intervention from skilled operators. While machine-learning-based approaches exist to overcome these problems, they usually only support a single camera, often operate on a single part of the body, do not produce precise world-space results, and rarely generalize outside specific contexts. In this work, we introduce the first technique for marker-free, high-quality reconstruction of the complete human body, including eyes and tongue, without requiring any calibration, manual intervention or custom hardware. Our approach produces stable world-space results from arbitrary camera rigs as well as supporting varied capture environments and clothing. We achieve this through a hybrid approach that leverages machine learning models trained exclusively on synthetic data and powerful parametric models of human shape and motion. We evaluate our method on a number of body, face and hand reconstruction benchmarks and demonstrate state-of-the-art results that generalize on diverse datasets.

Pre-routing slack prediction remains a critical area of research in Electronic Design Automation (EDA). Despite numerous machine learning-based approaches targeting this task, there is still a lack of a truly end-to-end framework that engineers can use to obtain TNS/WNS metrics from raw circuit data at the placement stage. Existing works have demonstrated effectiveness in Arrival Time (AT) prediction but lack a mechanism for Required Arrival Time (RAT) prediction, which is essential for slack prediction and obtaining TNS/WNS metrics. In this work, we propose E2ESlack, an end-to-end graph-based framework for pre-routing slack prediction. The framework includes a TimingParser that supports DEF, SDF and LIB files for feature extraction and graph construction, an arrival time prediction model and a fast RAT estimation module. To the best of our knowledge, this is the first work capable of predicting path-level slacks at the pre-routing stage. We perform extensive experiments and demonstrate that our proposed RAT estimation method outperforms the SOTA ML-based prediction method and also pre-routing STA tool. Additionally, the proposed E2ESlack framework achieves TNS/WNS values comparable to post-routing STA results while saving up to 23x runtime.

Personalized Head-Related Transfer Functions (HRTFs) are starting to be introduced in many commercial immersive audio applications and are crucial for realistic spatial audio rendering. However, one of the main hesitations regarding their introduction is that creating personalized HRTFs is impractical at scale due to the complexities of the HRTF measurement process. To mitigate this drawback, HRTF spatial upsampling has been proposed with the aim of reducing measurements required. While prior work has seen success with different machine learning (ML) approaches, these models often struggle with long-range spatial consistency and generalization at high upsampling factors. In this paper, we propose a novel transformer-based architecture for HRTF upsampling, leveraging the attention mechanism to better capture spatial correlations across the HRTF sphere. Working in the spherical harmonic (SH) domain, our model learns to reconstruct high-resolution HRTFs from sparse input measurements with significantly improved accuracy. To enhance spatial coherence, we introduce a neighbor dissimilarity loss that promotes magnitude smoothness, yielding more realistic upsampling. We evaluate our method using both perceptual localization models and objective spectral distortion metrics. Experiments show that our model surpasses leading methods by a substantial margin in generating realistic, high-fidelity HRTFs.

Prediction of protein-ligand (PL) binding affinity remains the key to drug discovery. Popular approaches in recent years involve graph neural networks (GNNs), which are used to learn the topology and geometry of PL complexes. However, GNNs are computationally heavy and have poor scalability to graph sizes. On the other hand, traditional machine learning (ML) approaches, such as gradient-boosted decision trees (GBDTs), are lightweight yet extremely efficient for tabular data. We propose to use PL interaction features along with PL graph-level features in GBDT. We show that this combination outperforms the existing solutions.

With the widespread use of the internet, it has become increasingly crucial to extract specific information from vast amounts of academic articles efficiently. Data mining techniques are generally employed to solve this issue. However, data mining for academic articles is challenging since it requires automatically extracting specific patterns in complex and unstructured layout documents. Current data mining methods for academic articles employ rule-based(RB) or machine learning(ML) approaches. However, using rule-based methods incurs a high coding cost for complex typesetting articles. On the other hand, simply using machine learning methods requires annotation work for complex content types within the paper, which can be costly. Furthermore, only using machine learning can lead to cases where patterns easily recognized by rule-based methods are mistakenly extracted. To overcome these issues, from the perspective of analyzing the standard layout and typesetting used in the specified publication, we emphasize implementing specific methods for specific characteristics in academic articles. We have developed a novel Text Block Refinement Framework (TBRF), a machine learning and rule-based scheme hybrid. We used the well-known ACL proceeding articles as experimental data for the validation experiment. The experiment shows that our approach achieved over 95% classification accuracy and 90% detection accuracy for tables and figures.

Deep learning-based and lately Transformer-based language models have been dominating the studies of natural language processing in the last years. Thanks to their accurate and fast fine-tuning characteristics, they have outperformed traditional machine learning-based approaches and achieved state-of-the-art results for many challenging natural language understanding (NLU) problems. Recent studies showed that the Transformer-based models such as BERT, which is Bidirectional Encoder Representations from Transformers, have reached impressive achievements on many tasks. Moreover, thanks to their transfer learning capacity, these architectures allow us to transfer pre-built models and fine-tune them to specific NLU tasks such as question answering. In this study, we provide a Transformer-based model and a baseline benchmark for the Turkish Language. We successfully fine-tuned a Turkish BERT model, namely BERTurk that is trained with base settings, to many downstream tasks and evaluated with a the Turkish Benchmark dataset. We showed that our studies significantly outperformed other existing baseline approaches for Named-Entity Recognition, Sentiment Analysis, Question Answering and Text Classification in Turkish Language. We publicly released these four fine-tuned models and resources in reproducibility and with the view of supporting other Turkish researchers and applications.

In the past five years, research has shifted from traditional Machine Learning (ML) and Deep Learning (DL) approaches to leveraging Large Language Models (LLMs) , including multimodality, for data augmentation to enhance generalization, and combat overfitting in training deep convolutional neural networks. However, while existing surveys predominantly focus on ML and DL techniques or limited modalities (text or images), a gap remains in addressing the latest advancements and multi-modal applications of LLM-based methods. This survey fills that gap by exploring recent literature utilizing multimodal LLMs to augment image, text, and audio data, offering a comprehensive understanding of these processes. We outlined various methods employed in the LLM-based image, text and speech augmentation, and discussed the limitations identified in current approaches. Additionally, we identified potential solutions to these limitations from the literature to enhance the efficacy of data augmentation practices using multimodal LLMs. This survey serves as a foundation for future research, aiming to refine and expand the use of multimodal LLMs in enhancing dataset quality and diversity for deep learning applications. (Surveyed Paper GitHub Repo: https://github.com/WSUAgRobotics/data-aug-multi-modal-llm. Keywords: LLM data augmentation, Grok text data augmentation, DeepSeek image data augmentation, Grok speech data augmentation, GPT audio augmentation, voice augmentation, DeepSeek for data augmentation, DeepSeek R1 text data augmentation, DeepSeek R1 image augmentation, Image Augmentation using LLM, Text Augmentation using LLM, LLM data augmentation for deep learning applications)

Code-Switching, a common phenomenon in written text and conversation, has been studied over decades by the natural language processing (NLP) research community. Initially, code-switching is intensively explored by leveraging linguistic theories and, currently, more machine-learning oriented approaches to develop models. We introduce a comprehensive systematic survey on code-switching research in natural language processing to understand the progress of the past decades and conceptualize the challenges and tasks on the code-switching topic. Finally, we summarize the trends and findings and conclude with a discussion for future direction and open questions for further investigation.

POST-traumatic stress disorder (PTSD) is a chronic and debilitating mental condition that is developed in response to catastrophic life events, such as military combat, sexual assault, and natural disasters. PTSD is characterized by flashbacks of past traumatic events, intrusive thoughts, nightmares, hypervigilance, and sleep disturbance, all of which affect a person's life and lead to considerable social, occupational, and interpersonal dysfunction. The diagnosis of PTSD is done by medical professionals using self-assessment questionnaire of PTSD symptoms as defined in the Diagnostic and Statistical Manual of Mental Disorders (DSM). In this paper, and for the first time, we collected, annotated, and prepared for public distribution a new video database for automatic PTSD diagnosis, called PTSD in the wild dataset. The database exhibits "natural" and big variability in acquisition conditions with different pose, facial expression, lighting, focus, resolution, age, gender, race, occlusions and background. In addition to describing the details of the dataset collection, we provide a benchmark for evaluating computer vision and machine learning based approaches on PTSD in the wild dataset. In addition, we propose and we evaluate a deep learning based approach for PTSD detection in respect to the given benchmark. The proposed approach shows very promising results. Interested researcher can download a copy of PTSD-in-the wild dataset from: http://www.lissi.fr/PTSD-Dataset/

Iterative methods are ubiquitous in large-scale scientific computing applications, and a number of approaches based on meta-learning have been recently proposed to accelerate them. However, a systematic study of these approaches and how they differ from meta-learning is lacking. In this paper, we propose a framework to analyze such learning-based acceleration approaches, where one can immediately identify a departure from classical meta-learning. We show that this departure may lead to arbitrary deterioration of model performance. Based on our analysis, we introduce a novel training method for learning-based acceleration of iterative methods. Furthermore, we theoretically prove that the proposed method improves upon the existing methods, and demonstrate its significant advantage and versatility through various numerical applications.

Hierarchical Text Classification (HTC) is a natural language processing task with the objective to classify text documents into a set of classes from a structured class hierarchy. Many HTC approaches have been proposed which attempt to leverage the class hierarchy information in various ways to improve classification performance. Machine learning-based classification approaches require large amounts of training data and are most-commonly compared through three established benchmark datasets, which include the Web Of Science (WOS), Reuters Corpus Volume 1 Version 2 (RCV1-V2) and New York Times (NYT) datasets. However, apart from the RCV1-V2 dataset which is well-documented, these datasets are not accompanied with detailed description methodologies. In this paper, we introduce three new HTC benchmark datasets in the domain of research publications which comprise the titles and abstracts of papers from the Web of Science publication database. We first create two baseline datasets which use existing journal-and citation-based classification schemas. Due to the respective shortcomings of these two existing schemas, we propose an approach which combines their classifications to improve the reliability and robustness of the dataset. We evaluate the three created datasets with a clustering-based analysis and show that our proposed approach results in a higher quality dataset where documents that belong to the same class are semantically more similar compared to the other datasets. Finally, we provide the classification performance of four state-of-the-art HTC approaches on these three new datasets to provide baselines for future studies on machine learning-based techniques for scientific publication classification.

We introduce AutoGluon-TimeSeries - an open-source AutoML library for probabilistic time series forecasting. Focused on ease of use and robustness, AutoGluon-TimeSeries enables users to generate accurate point and quantile forecasts with just 3 lines of Python code. Built on the design philosophy of AutoGluon, AutoGluon-TimeSeries leverages ensembles of diverse forecasting models to deliver high accuracy within a short training time. AutoGluon-TimeSeries combines both conventional statistical models, machine-learning based forecasting approaches, and ensembling techniques. In our evaluation on 29 benchmark datasets, AutoGluon-TimeSeries demonstrates strong empirical performance, outperforming a range of forecasting methods in terms of both point and quantile forecast accuracy, and often even improving upon the best-in-hindsight combination of prior methods.

The automatic extraction of materials and related properties from the scientific literature is gaining attention in data-driven materials science (Materials Informatics). In this paper, we discuss Grobid-superconductors, our solution for automatically extracting superconductor material names and respective properties from text. Built as a Grobid module, it combines machine learning and heuristic approaches in a multi-step architecture that supports input data as raw text or PDF documents. Using Grobid-superconductors, we built SuperCon2, a database of 40324 materials and properties records from 37700 papers. The material (or sample) information is represented by name, chemical formula, and material class, and is characterized by shape, doping, substitution variables for components, and substrate as adjoined information. The properties include the Tc superconducting critical temperature and, when available, applied pressure with the Tc measurement method.

IoT (Internet of Things) refers to the network of interconnected physical devices, vehicles, home appliances, and other items embedded with sensors, software, and connectivity, enabling them to collect and exchange data. IoT Forensics is collecting and analyzing digital evidence from IoT devices to investigate cybercrimes, security breaches, and other malicious activities that may have taken place on these connected devices. In particular, EM-SCA has become an essential tool for IoT forensics due to its ability to reveal confidential information about the internal workings of IoT devices without interfering these devices or wiretapping their networks. However, the accuracy and reliability of EM-SCA results can be limited by device variability, environmental factors, and data collection and processing methods. Besides, there is very few research on these limitations that affects significantly the accuracy of EM-SCA approaches for the crossed-IoT device portability as well as limited research on the possible solutions to address such challenge. Therefore, this empirical study examines the impact of device variability on the accuracy and reliability of EM-SCA approaches, in particular machine-learning (ML) based approaches for EM-SCA. We firstly presents the background, basic concepts and techniques used to evaluate the limitations of current EM-SCA approaches and datasets. Our study then addresses one of the most important limitation, which is caused by the multi-core architecture of the processors (SoC). We present an approach to collect the EM-SCA datasets and demonstrate the feasibility of using transfer learning to obtain more meaningful and reliable results from EM-SCA in IoT forensics of crossed-IoT devices. Our study moreover contributes a new dataset for using deep learning models in analysing Electromagnetic Side-Channel data with regards to the cross-device portability matter.

Nowadays, with the rising number of sensors in sectors such as healthcare and industry, the problem of multivariate time series classification (MTSC) is getting increasingly relevant and is a prime target for machine and deep learning approaches. Their expanding adoption in real-world environments is causing a shift in focus from the pursuit of ever-higher prediction accuracy with complex models towards practical, deployable solutions that balance accuracy and parameters such as prediction speed. An MTSC model that has attracted attention recently is ROCKET, based on random convolutional kernels, both because of its very fast training process and its state-of-the-art accuracy. However, the large number of features it utilizes may be detrimental to inference time. Examining its theoretical background and limitations enables us to address potential drawbacks and present LightWaveS: a framework for accurate MTSC, which is fast both during training and inference. Specifically, utilizing wavelet scattering transformation and distributed feature selection, we manage to create a solution that employs just 2.5% of the ROCKET features, while achieving accuracy comparable to recent MTSC models. LightWaveS also scales well across multiple compute nodes and with the number of input channels during training. In addition, it can significantly reduce the input size and provide insight to an MTSC problem by keeping only the most useful channels. We present three versions of our algorithm and their results on distributed training time and scalability, accuracy, and inference speedup. We show that we achieve speedup ranging from 9x to 53x compared to ROCKET during inference on an edge device, on datasets with comparable accuracy.

Machine learning and data mining algorithms play important roles in designing intrusion detection systems. Based on their approaches toward the detection of attacks in a network, intrusion detection systems can be broadly categorized into two types. In the misuse detection systems, an attack in a system is detected whenever the sequence of activities in the network matches with a known attack signature. In the anomaly detection approach, on the other hand, anomalous states in a system are identified based on a significant difference in the state transitions of the system from its normal states. This chapter presents a comprehensive discussion on some of the existing schemes of intrusion detection based on misuse detection, anomaly detection and hybrid detection approaches. Some future directions of research in the design of algorithms for intrusion detection are also identified.

Machine learning models trained on Earth observation data, such as satellite imagery, have demonstrated significant promise in predicting household-level wealth indices, enabling the creation of high-resolution wealth maps that can be leveraged across multiple causal trials. However, because standard training objectives prioritize overall predictive accuracy, these predictions inherently suffer from shrinkage toward the mean, leading to attenuated estimates of causal treatment effects and limiting their utility in policy. Existing debiasing methods, such as Prediction-Powered Inference, can handle this attenuation bias but require additional fresh ground-truth data at the downstream stage of causal inference, which restricts their applicability in data-scarce environments. Here, we introduce and evaluate two correction methods -- linear calibration correction and Tweedie's correction -- that substantially reduce prediction bias without relying on newly collected labeled data. Linear calibration corrects bias through a straightforward linear transformation derived from held-out calibration data, whereas Tweedie's correction leverages empirical Bayes principles to directly address shrinkage-induced biases by exploiting score functions derived from the model's learning patterns. Through analytical exercises and experiments using Demographic and Health Survey data, we demonstrate that the proposed methods meet or outperform existing approaches that either require (a) adjustments to training pipelines or (b) additional labeled data. These approaches may represent a promising avenue for improving the reliability of causal inference when direct outcome measures are limited or unavailable, enabling a "one map, many trials" paradigm where a single upstream data creation team produces predictions usable by many downstream teams across diverse ML pipelines.

Agents based on large language models (LLMs) for machine learning engineering (MLE) can automatically implement ML models via code generation. However, existing approaches to build such agents often rely heavily on inherent LLM knowledge and employ coarse exploration strategies that modify the entire code structure at once. This limits their ability to select effective task-specific models and perform deep exploration within specific components, such as experimenting extensively with feature engineering options. To overcome these, we propose MLE-STAR, a novel approach to build MLE agents. MLE-STAR first leverages external knowledge by using a search engine to retrieve effective models from the web, forming an initial solution, then iteratively refines it by exploring various strategies targeting specific ML components. This exploration is guided by ablation studies analyzing the impact of individual code blocks. Furthermore, we introduce a novel ensembling method using an effective strategy suggested by MLE-STAR. Our experimental results show that MLE-STAR achieves medals in 64% of the Kaggle competitions on the MLE-bench Lite, significantly outperforming the best alternative.

We often interact with untrusted parties. Prioritization of privacy can limit the effectiveness of these interactions, as achieving certain goals necessitates sharing private data. Traditionally, addressing this challenge has involved either seeking trusted intermediaries or constructing cryptographic protocols that restrict how much data is revealed, such as multi-party computations or zero-knowledge proofs. While significant advances have been made in scaling cryptographic approaches, they remain limited in terms of the size and complexity of applications they can be used for. In this paper, we argue that capable machine learning models can fulfill the role of a trusted third party, thus enabling secure computations for applications that were previously infeasible. In particular, we describe Trusted Capable Model Environments (TCMEs) as an alternative approach for scaling secure computation, where capable machine learning model(s) interact under input/output constraints, with explicit information flow control and explicit statelessness. This approach aims to achieve a balance between privacy and computational efficiency, enabling private inference where classical cryptographic solutions are currently infeasible. We describe a number of use cases that are enabled by TCME, and show that even some simple classic cryptographic problems can already be solved with TCME. Finally, we outline current limitations and discuss the path forward in implementing them.

Edge Computing (EC) has gained significant traction in recent years, promising enhanced efficiency by integrating Artificial Intelligence (AI) capabilities at the edge. While the focus has primarily been on the deployment and inference of Machine Learning (ML) models at the edge, the training aspect remains less explored. This survey delves into Edge Learning (EL), specifically the optimization of ML model training at the edge. The objective is to comprehensively explore diverse approaches and methodologies in EL, synthesize existing knowledge, identify challenges, and highlight future trends. Utilizing Scopus' advanced search, relevant literature on EL was identified, revealing a concentration of research efforts in distributed learning methods, particularly Federated Learning (FL). This survey further provides a guideline for comparing techniques used to optimize ML for edge learning, along with an exploration of different frameworks, libraries, and simulation tools available for EL. In doing so, the paper contributes to a holistic understanding of the current landscape and future directions in the intersection of edge computing and machine learning, paving the way for informed comparisons between optimization methods and techniques designed for edge learning.

The open-world deployment of Machine Learning (ML) algorithms in safety-critical applications such as autonomous vehicles needs to address a variety of ML vulnerabilities such as interpretability, verifiability, and performance limitations. Research explores different approaches to improve ML dependability by proposing new models and training techniques to reduce generalization error, achieve domain adaptation, and detect outlier examples and adversarial attacks. However, there is a missing connection between ongoing ML research and well-established safety principles. In this paper, we present a structured and comprehensive review of ML techniques to improve the dependability of ML algorithms in uncontrolled open-world settings. From this review, we propose the Taxonomy of ML Safety that maps state-of-the-art ML techniques to key engineering safety strategies. Our taxonomy of ML safety presents a safety-oriented categorization of ML techniques to provide guidance for improving dependability of the ML design and development. The proposed taxonomy can serve as a safety checklist to aid designers in improving coverage and diversity of safety strategies employed in any given ML system.

Modern machine learning systems use models trained on ever-growing corpora. Typically, metadata such as ownership, access control, or licensing information is ignored during training. Instead, to mitigate privacy risks, we rely on generic techniques such as dataset sanitization and differentially private model training, with inherent privacy/utility trade-offs that hurt model performance. Moreover, these techniques have limitations in scenarios where sensitive information is shared across multiple participants and fine-grained access control is required. By ignoring metadata, we therefore miss an opportunity to better address security, privacy, and confidentiality challenges. In this paper, we take an information flow control perspective to describe machine learning systems, which allows us to leverage metadata such as access control policies and define clear-cut privacy and confidentiality guarantees with interpretable information flows. Under this perspective, we contrast two different approaches to achieve user-level non-interference: 1) fine-tuning per-user models, and 2) retrieval augmented models that access user-specific datasets at inference time. We compare these two approaches to a trivially non-interfering zero-shot baseline using a public model and to a baseline that fine-tunes this model on the whole corpus. We evaluate trained models on two datasets of scientific articles and demonstrate that retrieval augmented architectures deliver the best utility, scalability, and flexibility while satisfying strict non-interference guarantees.

The advent of transformer-based models such as BERT has led to the rise of neural ranking models. These models have improved the effectiveness of retrieval systems well beyond that of lexical term matching models such as BM25. While monolingual retrieval tasks have benefited from large-scale training collections such as MS MARCO and advances in neural architectures, cross-language retrieval tasks have fallen behind these advancements. This paper introduces ColBERT-X, a generalization of the ColBERT multi-representation dense retrieval model that uses the XLM-RoBERTa (XLM-R) encoder to support cross-language information retrieval (CLIR). ColBERT-X can be trained in two ways. In zero-shot training, the system is trained on the English MS MARCO collection, relying on the XLM-R encoder for cross-language mappings. In translate-train, the system is trained on the MS MARCO English queries coupled with machine translations of the associated MS MARCO passages. Results on ad hoc document ranking tasks in several languages demonstrate substantial and statistically significant improvements of these trained dense retrieval models over traditional lexical CLIR baselines.

The recent widespread adoption of Large Language Models (LLMs) and machine learning in general has sparked research interest in exploring the possibilities of deploying these models on smaller devices such as laptops and mobile phones. This creates a need for frameworks and approaches that are capable of taking advantage of on-device hardware. The MLX framework was created to address this need. It is a framework optimized for machine learning (ML) computations on Apple silicon devices, facilitating easier research, experimentation, and prototyping. This paper presents a performance evaluation of MLX, focusing on inference latency of transformer models. We compare the performance of different transformer architecture implementations in MLX with their Pytorch counterparts. For this research we create a framework called MLX-transformers which includes different transformer implementations in MLX and downloads the model checkpoints in pytorch and converts it to the MLX format. By leveraging the advanced architecture and capabilities of Apple Silicon, MLX-Transformers enables seamless execution of transformer models directly sourced from Hugging Face, eliminating the need for checkpoint conversion often required when porting models between frameworks. Our study benchmarks different transformer models on two Apple Silicon macbook devices against an NVIDIA CUDA GPU. Specifically, we compare the inference latency performance of models with the same parameter sizes and checkpoints. We evaluate the performance of BERT, RoBERTa, and XLM-RoBERTa models, with the intention of extending future work to include models of different modalities, thus providing a more comprehensive assessment of MLX's capabilities. The results highlight MLX's potential in enabling efficient and more accessible on-device ML applications within Apple's ecosystem.

Accurate diagnosis of power transformer faults is essential for ensuring the stability and safety of electrical power systems. This study presents a comparative analysis of conventional machine learning (ML) algorithms and deep learning (DL) algorithms for fault classification of power transformers. Using a condition-monitored dataset spanning 10 months, various gas concentration features were normalized and used to train five ML classifiers: Support Vector Machine (SVM), k-Nearest Neighbors (KNN), Random Forest (RF), XGBoost, and Artificial Neural Network (ANN). In addition, four DL models were evaluated: Long Short-Term Memory (LSTM), Gated Recurrent Unit (GRU), One-Dimensional Convolutional Neural Network (1D-CNN), and TabNet. Experimental results show that both ML and DL approaches performed comparably. The RF model achieved the highest ML accuracy at 86.82%, while the 1D-CNN model attained a close 86.30%.

Automated Machine Learning (AutoML) systems have been shown to efficiently build good models for new datasets. However, it is often not clear how well they can adapt when the data evolves over time. The main goal of this study is to understand the effect of data stream challenges such as concept drift on the performance of AutoML methods, and which adaptation strategies can be employed to make them more robust. To that end, we propose 6 concept drift adaptation strategies and evaluate their effectiveness on different AutoML approaches. We do this for a variety of AutoML approaches for building machine learning pipelines, including those that leverage Bayesian optimization, genetic programming, and random search with automated stacking. These are evaluated empirically on real-world and synthetic data streams with different types of concept drift. Based on this analysis, we propose ways to develop more sophisticated and robust AutoML techniques.

Machine Learning Interatomic Potentials (MLIP) are a novel in silico approach for molecular property prediction, creating an alternative to disrupt the accuracy/speed trade-off of empirical force fields and density functional theory (DFT). In this white paper, we present our MLIP library which was created with two core aims: (1) provide to industry experts without machine learning background a user-friendly and computationally efficient set of tools to experiment with MLIP models, (2) provide machine learning developers a framework to develop novel approaches fully integrated with molecular dynamics tools. The library includes in this release three model architectures (MACE, NequIP, and ViSNet), and two molecular dynamics (MD) wrappers (ASE, and JAX-MD), along with a set of pre-trained organics models. The seamless integration with JAX-MD, in particular, facilitates highly efficient MD simulations, bringing MLIP models significantly closer to industrial application. The library is available on GitHub and on PyPI under the Apache license 2.0.

Machine learning plays a role in many deployed decision systems, often in ways that are difficult or impossible to understand by human stakeholders. Explaining, in a human-understandable way, the relationship between the input and output of machine learning models is essential to the development of trustworthy machine learning based systems. A burgeoning body of research seeks to define the goals and methods of explainability in machine learning. In this paper, we seek to review and categorize research on counterfactual explanations, a specific class of explanation that provides a link between what could have happened had input to a model been changed in a particular way. Modern approaches to counterfactual explainability in machine learning draw connections to the established legal doctrine in many countries, making them appealing to fielded systems in high-impact areas such as finance and healthcare. Thus, we design a rubric with desirable properties of counterfactual explanation algorithms and comprehensively evaluate all currently proposed algorithms against that rubric. Our rubric provides easy comparison and comprehension of the advantages and disadvantages of different approaches and serves as an introduction to major research themes in this field. We also identify gaps and discuss promising research directions in the space of counterfactual explainability.

Open-source benchmark datasets have been a critical component for advancing machine learning for robot perception in terrestrial applications. Benchmark datasets enable the widespread development of state-of-the-art machine learning methods, which require large datasets for training, validation, and thorough comparison to competing approaches. Underwater environments impose several operational challenges that hinder efforts to collect large benchmark datasets for marine robot perception. Furthermore, a low abundance of targets of interest relative to the size of the search space leads to increased time and cost required to collect useful datasets for a specific task. As a result, there is limited availability of labeled benchmark datasets for underwater applications. We present the AI4Shipwrecks dataset, which consists of 24 distinct shipwreck sites totaling 286 high-resolution labeled side scan sonar images to advance the state-of-the-art in autonomous sonar image understanding. We leverage the unique abundance of targets in Thunder Bay National Marine Sanctuary in Lake Huron, MI, to collect and compile a sonar imagery benchmark dataset through surveys with an autonomous underwater vehicle (AUV). We consulted with expert marine archaeologists for the labeling of robotically gathered data. We then leverage this dataset to perform benchmark experiments for comparison of state-of-the-art supervised segmentation methods, and we present insights on opportunities and open challenges for the field. The dataset and benchmarking tools will be released as an open-source benchmark dataset to spur innovation in machine learning for Great Lakes and ocean exploration. The dataset and accompanying software are available at https://umfieldrobotics.github.io/ai4shipwrecks/.

The field of machine learning (ML) has gained widespread adoption, leading to a significant demand for adapting ML to specific scenarios, which is yet expensive and non-trivial. The predominant approaches towards the automation of solving ML tasks (e.g., AutoML) are often time consuming and hard to understand for human developers. In contrast, though human engineers have the incredible ability to understand tasks and reason about solutions, their experience and knowledge are often sparse and difficult to utilize by quantitative approaches. In this paper, we aim to bridge the gap between machine intelligence and human knowledge by introducing a novel framework MLCopilot, which leverages the state-of-the-art LLMs to develop ML solutions for novel tasks. We showcase the possibility of extending the capability of LLMs to comprehend structured inputs and perform thorough reasoning for solving novel ML tasks. And we find that, after some dedicated design, the LLM can (i) observe from the existing experiences of ML tasks and (ii) reason effectively to deliver promising results for new tasks. The solution generated can be used directly to achieve high levels of competitiveness.

Humans can learn a variety of concepts and skills incrementally over the course of their lives while exhibiting many desirable properties, such as continual learning without forgetting, forward transfer and backward transfer of knowledge, and learning a new concept or task with only a few examples. Several lines of machine learning research, such as lifelong machine learning, few-shot learning, and transfer learning attempt to capture these properties. However, most previous approaches can only demonstrate subsets of these properties, often by different complex mechanisms. In this work, we propose a simple yet powerful unified deep learning framework that supports almost all of these properties and approaches through one central mechanism. Experiments on toy examples support our claims. We also draw connections between many peculiarities of human learning (such as memory loss and "rain man") and our framework. As academics, we often lack resources required to build and train, deep neural networks with billions of parameters on hundreds of TPUs. Thus, while our framework is still conceptual, and our experiment results are surely not SOTA, we hope that this unified lifelong learning framework inspires new work towards large-scale experiments and understanding human learning in general. This paper is summarized in two short YouTube videos: https://youtu.be/gCuUyGETbTU (part 1) and https://youtu.be/XsaGI01b-1o (part 2).

Cellular form and function emerge from complex mechanochemical systems within the cytoplasm. No systematic strategy currently exists to infer large-scale physical properties of a cell from its many molecular components. This is a significant obstacle to understanding biophysical processes such as cell adhesion and migration. Here, we develop a data-driven biophysical modeling approach to learn the mechanical behavior of adherent cells. We first train neural networks to predict forces generated by adherent cells from images of cytoskeletal proteins. Strikingly, experimental images of a single focal adhesion protein, such as zyxin, are sufficient to predict forces and generalize to unseen biological regimes. This protein field alone contains enough information to yield accurate predictions even if forces themselves are generated by many interacting proteins. We next develop two approaches - one explicitly constrained by physics, the other more agnostic - that help construct data-driven continuum models of cellular forces using this single focal adhesion field. Both strategies consistently reveal that cellular forces are encoded by two different length scales in adhesion protein distributions. Beyond adherent cell mechanics, our work serves as a case study for how to integrate neural networks in the construction of predictive phenomenological models in cell biology, even when little knowledge of the underlying microscopic mechanisms exist.

There has recently been a surge of work in explanatory artificial intelligence (XAI). This research area tackles the important problem that complex machines and algorithms often cannot provide insights into their behavior and thought processes. XAI allows users and parts of the internal system to be more transparent, providing explanations of their decisions in some level of detail. These explanations are important to ensure algorithmic fairness, identify potential bias/problems in the training data, and to ensure that the algorithms perform as expected. However, explanations produced by these systems is neither standardized nor systematically assessed. In an effort to create best practices and identify open challenges, we provide our definition of explainability and show how it can be used to classify existing literature. We discuss why current approaches to explanatory methods especially for deep neural networks are insufficient. Finally, based on our survey, we conclude with suggested future research directions for explanatory artificial intelligence.