Daily Papers

Deep neural networks (DNNs) are quantized for efficient inference on resource-constrained platforms. However, training deep learning models with low-precision weights and activations involves a demanding optimization task, which calls for minimizing a stage-wise loss function subject to a discrete set-constraint. While numerous training methods have been proposed, existing studies for full quantization of DNNs are mostly empirical. From a theoretical point of view, we study practical techniques for overcoming the combinatorial nature of network quantization. Specifically, we investigate a simple yet powerful projected gradient-like algorithm for quantizing two-linear-layer networks, which proceeds by repeatedly moving one step at float weights in the negation of a heuristic fake gradient of the loss function (so-called coarse gradient) evaluated at quantized weights. For the first time, we prove that under mild conditions, the sequence of quantized weights recurrently visits the global optimum of the discrete minimization problem for training fully quantized network. We also show numerical evidence of the recurrence phenomenon of weight evolution in training quantized deep networks.

Topology optimization by optimally distributing materials in a given domain requires non-gradient optimizers to solve highly complicated problems. However, with hundreds of design variables or more involved, solving such problems would require millions of Finite Element Method (FEM) calculations whose computational cost is huge and impractical. Here we report Self-directed Online Learning Optimization (SOLO) which integrates Deep Neural Network (DNN) with FEM calculations. A DNN learns and substitutes the objective as a function of design variables. A small number of training data is generated dynamically based on the DNN's prediction of the optimum. The DNN adapts to the new training data and gives better prediction in the region of interest until convergence. The optimum predicted by the DNN is proved to converge to the true global optimum through iterations. Our algorithm was tested by four types of problems including compliance minimization, fluid-structure optimization, heat transfer enhancement and truss optimization. It reduced the computational time by 2 ~ 5 orders of magnitude compared with directly using heuristic methods, and outperformed all state-of-the-art algorithms tested in our experiments. This approach enables solving large multi-dimensional optimization problems.

The efficacy of large language models (LLMs) in understanding and generating natural language has aroused a wide interest in developing prompt-based methods to harness the power of black-box LLMs. Existing methodologies usually prioritize a global optimization for finding the global optimum, which however will perform poorly in certain tasks. This thus motivates us to re-think the necessity of finding a global optimum in prompt optimization. To answer this, we conduct a thorough empirical study on prompt optimization and draw two major insights. Contrasting with the rarity of global optimum, local optima are usually prevalent and well-performed, which can be more worthwhile for efficient prompt optimization (Insight I). The choice of the input domain, covering both the generation and the representation of prompts, affects the identification of well-performing local optima (Insight II). Inspired by these insights, we propose a novel algorithm, namely localized zeroth-order prompt optimization (ZOPO), which incorporates a Neural Tangent Kernel-based derived Gaussian process into standard zeroth-order optimization for an efficient search of well-performing local optima in prompt optimization. Remarkably, ZOPO outperforms existing baselines in terms of both the optimization performance and the query efficiency, which we demonstrate through extensive experiments.

Document-level multi-event extraction aims to extract the structural information from a given document automatically. Most recent approaches usually involve two steps: (1) modeling entity interactions; (2) decoding entity interactions into events. However, such approaches ignore a global view of inter-dependency of multiple events. Moreover, an event is decoded by iteratively merging its related entities as arguments, which might suffer from error propagation and is computationally inefficient. In this paper, we propose an alternative approach for document-level multi-event extraction with event proxy nodes and Hausdorff distance minimization. The event proxy nodes, representing pseudo-events, are able to build connections with other event proxy nodes, essentially capturing global information. The Hausdorff distance makes it possible to compare the similarity between the set of predicted events and the set of ground-truth events. By directly minimizing Hausdorff distance, the model is trained towards the global optimum directly, which improves performance and reduces training time. Experimental results show that our model outperforms previous state-of-the-art method in F1-score on two datasets with only a fraction of training time.

The performance of acquisition functions for Bayesian optimisation to locate the global optimum of continuous functions is investigated in terms of the Pareto front between exploration and exploitation. We show that Expected Improvement (EI) and the Upper Confidence Bound (UCB) always select solutions to be expensively evaluated on the Pareto front, but Probability of Improvement is not guaranteed to do so and Weighted Expected Improvement does so only for a restricted range of weights. We introduce two novel epsilon-greedy acquisition functions. Extensive empirical evaluation of these together with random search, purely exploratory, and purely exploitative search on 10 benchmark problems in 1 to 10 dimensions shows that epsilon-greedy algorithms are generally at least as effective as conventional acquisition functions (e.g., EI and UCB), particularly with a limited budget. In higher dimensions epsilon-greedy approaches are shown to have improved performance over conventional approaches. These results are borne out on a real world computational fluid dynamics optimisation problem and a robotics active learning problem. Our analysis and experiments suggest that the most effective strategy, particularly in higher dimensions, is to be mostly greedy, occasionally selecting a random exploratory solution.

Motivation: Ab initio protein docking represents a major challenge for optimizing a noisy and costly "black box"-like function in a high-dimensional space. Despite progress in this field, there is no docking method available for rigorous uncertainty quantification (UQ) of its solution quality (e.g. interface RMSD or iRMSD). Results: We introduce a novel algorithm, Bayesian Active Learning (BAL), for optimization and UQ of such black-box functions and flexible protein docking. BAL directly models the posterior distribution of the global optimum (or native structures for protein docking) with active sampling and posterior estimation iteratively feeding each other. Furthermore, we use complex normal modes to represent a homogeneous Euclidean conformation space suitable for high-dimension optimization and construct funnel-like energy models for encounter complexes. Over a protein docking benchmark set and a CAPRI set including homology docking, we establish that BAL significantly improve against both starting points by rigid docking and refinements by particle swarm optimization, providing for one third targets a top-3 near-native prediction. BAL also generates tight confidence intervals with half range around 25% of iRMSD and confidence level at 85%. Its estimated probability of a prediction being native or not achieves binary classification AUROC at 0.93 and AUPRC over 0.60 (compared to 0.14 by chance); and also found to help ranking predictions. To the best of our knowledge, this study represents the first uncertainty quantification solution for protein docking, with theoretical rigor and comprehensive assessment. Source codes are available at https://github.com/Shen-Lab/BAL.

Harnessing the power of human-annotated data through Supervised Fine-Tuning (SFT) is pivotal for advancing Large Language Models (LLMs). In this paper, we delve into the prospect of growing a strong LLM out of a weak one without the need for acquiring additional human-annotated data. We propose a new fine-tuning method called Self-Play fIne-tuNing (SPIN), which starts from a supervised fine-tuned model. At the heart of SPIN lies a self-play mechanism, where the LLM refines its capability by playing against instances of itself. More specifically, the LLM generates its own training data from its previous iterations, refining its policy by discerning these self-generated responses from those obtained from human-annotated data. Our method progressively elevates the LLM from a nascent model to a formidable one, unlocking the full potential of human-annotated demonstration data for SFT. Theoretically, we prove that the global optimum to the training objective function of our method is achieved only when the LLM policy aligns with the target data distribution. Empirically, we evaluate our method on several benchmark datasets including the HuggingFace Open LLM Leaderboard, MT-Bench, and datasets from Big-Bench. Our results show that SPIN can significantly improve the LLM's performance across a variety of benchmarks and even outperform models trained through direct preference optimization (DPO) supplemented with extra GPT-4 preference data. This sheds light on the promise of self-play, enabling the achievement of human-level performance in LLMs without the need for expert opponents.

The remarkable success of diffusion and flow-matching models has ignited a surge of works on adapting them at test time for controlled generation tasks. Examples range from image editing to restoration, compression and personalization. However, due to the iterative nature of the sampling process in those models, it is computationally impractical to use gradient-based optimization to directly control the image generated at the end of the process. As a result, existing methods typically resort to manipulating each timestep separately. Here we introduce FlowOpt - a zero-order (gradient-free) optimization framework that treats the entire flow process as a black box, enabling optimization through the whole sampling path without backpropagation through the model. Our method is both highly efficient and allows users to monitor the intermediate optimization results and perform early stopping if desired. We prove a sufficient condition on FlowOpt's step-size, under which convergence to the global optimum is guaranteed. We further show how to empirically estimate this upper bound so as to choose an appropriate step-size. We demonstrate how FlowOpt can be used for image editing, showcasing two options: (i) inversion (determining the initial noise that generates a given image), and (ii) directly steering the edited image to be similar to the source image while conforming to a target text prompt. In both cases, FlowOpt achieves state-of-the-art results while using roughly the same number of neural function evaluations (NFEs) as existing methods. Code and examples are available on the project's webpage.

Learning based single image super resolution (SISR) task is well investigated in 2D images. However, SISR for 3D Magnetics Resonance Images (MRI) is more challenging compared to 2D, mainly due to the increased number of neural network parameters, the larger memory requirement and the limited amount of available training data. Current SISR methods for 3D volumetric images are based on Generative Adversarial Networks (GANs), especially Wasserstein GANs due to their training stability. Other common architectures in the 2D domain, e.g. transformer models, require large amounts of training data and are therefore not suitable for the limited 3D data. However, Wasserstein GANs can be problematic because they may not converge to a global optimum and thus produce blurry results. Here, we propose a new method for 3D SR based on the GAN framework. Specifically, we use instance noise to balance the GAN training. Furthermore, we use a relativistic GAN loss function and an updating feature extractor during the training process. We show that our method produces highly accurate results. We also show that we need very few training samples. In particular, we need less than 30 samples instead of thousands of training samples that are typically required in previous studies. Finally, we show improved out-of-sample results produced by our model.

We consider an improper reinforcement learning setting where a learner is given M base controllers for an unknown Markov decision process, and wishes to combine them optimally to produce a potentially new controller that can outperform each of the base ones. This can be useful in tuning across controllers, learnt possibly in mismatched or simulated environments, to obtain a good controller for a given target environment with relatively few trials. Towards this, we propose two algorithms: (1) a Policy Gradient-based approach; and (2) an algorithm that can switch between a simple Actor-Critic (AC) based scheme and a Natural Actor-Critic (NAC) scheme depending on the available information. Both algorithms operate over a class of improper mixtures of the given controllers. For the first case, we derive convergence rate guarantees assuming access to a gradient oracle. For the AC-based approach we provide convergence rate guarantees to a stationary point in the basic AC case and to a global optimum in the NAC case. Numerical results on (i) the standard control theoretic benchmark of stabilizing an cartpole; and (ii) a constrained queueing task show that our improper policy optimization algorithm can stabilize the system even when the base policies at its disposal are unstable.

Although Deep Neural Networks (DNNs) have demonstrated excellent performance, they are vulnerable to adversarial patches that introduce perceptible and localized perturbations to the input. Generating adversarial patches on images has received much attention, while adversarial patches on videos have not been well investigated. Further, decision-based attacks, where attackers only access the predicted hard labels by querying threat models, have not been well explored on video models either, even if they are practical in real-world video recognition scenes. The absence of such studies leads to a huge gap in the robustness assessment for video models. To bridge this gap, this work first explores decision-based patch attacks on video models. We analyze that the huge parameter space brought by videos and the minimal information returned by decision-based models both greatly increase the attack difficulty and query burden. To achieve a query-efficient attack, we propose a spatial-temporal differential evolution (STDE) framework. First, STDE introduces target videos as patch textures and only adds patches on keyframes that are adaptively selected by temporal difference. Second, STDE takes minimizing the patch area as the optimization objective and adopts spatialtemporal mutation and crossover to search for the global optimum without falling into the local optimum. Experiments show STDE has demonstrated state-of-the-art performance in terms of threat, efficiency and imperceptibility. Hence, STDE has the potential to be a powerful tool for evaluating the robustness of video recognition models.

Neural architecture search (NAS) with an accuracy predictor that predicts the accuracy of candidate architectures has drawn increasing attention due to its simplicity and effectiveness. Previous works usually employ neural network-based predictors which require more delicate design and are easy to overfit. Considering that most architectures are represented as sequences of discrete symbols which are more like tabular data and preferred by non-neural predictors, in this paper, we study an alternative approach which uses non-neural model for accuracy prediction. Specifically, as decision tree based models can better handle tabular data, we leverage gradient boosting decision tree (GBDT) as the predictor for NAS. We demonstrate that the GBDT predictor can achieve comparable (if not better) prediction accuracy than neural network based predictors. Moreover, considering that a compact search space can ease the search process, we propose to prune the search space gradually according to important features derived from GBDT. In this way, NAS can be performed by first pruning the search space and then searching a neural architecture, which is more efficient and effective. Experiments on NASBench-101 and ImageNet demonstrate the effectiveness of using GBDT as predictor for NAS: (1) On NASBench-101, it is 22x, 8x, and 6x more sample efficient than random search, regularized evolution, and Monte Carlo Tree Search (MCTS) in finding the global optimum; (2) It achieves 24.2% top-1 error rate on ImageNet, and further achieves 23.4% top-1 error rate on ImageNet when enhanced with search space pruning. Code is provided at https://github.com/renqianluo/GBDT-NAS.