NeurIPS 2023 论文列表

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 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.

The divergence of the Q-value estimation has been a prominent issue offline reinforcement learning (offline RL), where the agent has no access to real dynamics. Traditional beliefs attribute this instability to querying out-of-distribution actions when bootstrapping value targets. Though this issue can be alleviated with policy constraints or conservative Q estimation, a theoretical understanding of the underlying mechanism causing the divergence has been absent. In this work, we aim to thoroughly comprehend this mechanism and attain an improved solution. We first identify a fundamental pattern, \emph{self-excitation}, as the primary cause of Q-value estimation divergence in offline RL. Then, we propose a novel Self-Excite Eigenvalue Measure (SEEM) metric based on Neural Tangent Kernel (NTK) to measure the evolving property of Q-network at training, which provides an intriguing explanation of the emergence of divergence. For the first time, our theory can reliably decide whether the training will diverge at an early stage, and even predict the order of the growth for the estimated Q-value, the model's norm, and the crashing step when an SGD optimizer is used. The experiments demonstrate perfect alignment with this theoretic analysis. Building on our insights, we propose to resolve divergence from a novel perspective, namely improving the model's architecture for better extrapolating behavior. Through extensive empirical studies, we identify LayerNorm as a good solution to effectively avoid divergence without introducing detrimental bias, leading to superior performance. Experimental results prove that it can still work in some most challenging settings, i.e. using only 1$\%$ transitions of the dataset, where all previous methods fail. Moreover, it can be easily plugged into modern offline RL methods and achieve SOTA results on many challenging tasks. We also give unique insights into its effectiveness.

Since developing a new multimodal LLM (MLLM) by pre-training on tremendous image-text pairs from scratch can be exceedingly resource-consuming, connecting an existing LLM with a comparatively lightweight visual prompt generator (VPG) becomes a feasible paradigm. However, further tuning the VPG component of the MLLM still incurs significant computational costs, such as thousands of GPU hours and millions of training data points. An alternative solution is transferring an existing VPG from one MLLM to the target MLLM. In this work, we investigate VPG transferability across LLMs for the first time, aiming to reduce the cost of VPG training. Specifically, we explore VPG transfer across different LLM sizes (e.g., small-to-large) and types. We identify key factors to maximize transfer efficiency, based on which we develop a simple yet highly effective two-stage transfer framework, called VPGTrans. Notably, it enables VPG transfer from BLIP-2 OPT 2.7B to BLIP-2 OPT 6.7B with less than 10% of the GPU hours using only 10.7% of the training data compared to training a VPG for OPT 6.7B from scratch. Furthermore, we provide a series of intriguing findings and discuss potential explanations behind them. Finally, we showcase the practical value of our VPGTrans approach, by customizing two novel MLLMs, including VL-LLaMA and VL-Vicuna, with recently released LLaMA and Vicuna LLMs.

Hardware-specific optimizations in machine learning (ML) frameworks can cause numerical deviations of inference results. Quite surprisingly, despite using a fixed trained model and fixed input data, inference results are not consistent across platforms, and sometimes not even deterministic on the same platform. We study the causes of these numerical deviations for convolutional neural networks (CNN) on realistic end-to-end inference pipelines and in isolated experiments. Results from 75 distinct platforms suggest that the main causes of deviations on CPUs are differences in SIMD use, and the selection of convolution algorithms at runtime on GPUs. We link the causes and propagation effects to properties of the ML model and evaluate potential mitigations. We make our research code publicly available.

While Explainable Artificial Intelligence (XAI) techniques have been widely studied to explain predictions made by deep neural networks, the way to evaluate the faithfulness of explanation results remains challenging, due to the heterogeneity of explanations for various models and the lack of ground-truth explanations. This paper introduces an XAI benchmark named $\mathcal{M}^4$, which allows evaluating various input feature attribution methods using the same set of faithfulness metrics across multiple data modalities (images and texts) and network structures (ResNets, MobileNets, Transformers). A taxonomy for the metrics has been proposed as well. We first categorize commonly used XAI evaluation metrics into three groups based on the ground truth they require. We then implement classic and state-of-the-art feature attribution methods using InterpretDL and conduct extensive experiments to compare methods and gain insights. Extensive experiments have been conducted to provide holistic evaluations as benchmark baselines. Several interesting observations are noticed for designing attribution algorithms. The implementation of state-of-the-art explanation methods and evaluation metrics of $\mathcal{M}^4$ is publicly available at \url{https://github.com/PaddlePaddle/InterpretDL}.

Pandora’s Box is a central problem in decision making under uncertainty that can model various real life scenarios. In this problem we are given n boxes, each with a fixed opening cost, and an unknown value drawn from a known distribution, only revealed if we pay the opening cost. Our goal is to find a strategy for opening boxes to minimize the sum of the value selected and the opening cost paid. In this work we revisit Pandora’s Box when the value distributions are correlated, first studied in [CGT+20]. We show that the optimal algorithm for the independent case, given by Weitzman’s rule, directly works for the correlated case. In fact, our algorithm results in significantly improved approximation guarantees compared to the previous work, while also being substantially simpler. We also show how to implement the rule given only sample access to the correlated distribution of values. Specifically, we find that a number of samples that is polynomial in the number of boxes is sufficient for the algorithm to work.

Positive-Unlabeled (PU) learning aims to achieve high-accuracy binary classification with limited labeled positive examples and numerous unlabeled ones. Existing cost-sensitive-based methods often rely on strong assumptions that examples with an observed positive label were selected entirely at random. In fact, the uneven distribution of labels is prevalent in real-world PU problems, indicating that most actual positive and unlabeled data are subject to selection bias. In this paper, we propose a PU learning enhancement (PUe) algorithm based on causal inference theory, which employs normalized propensity scores and normalized inverse probability weighting (NIPW) techniques to reconstruct the loss function, thus obtaining a consistent, unbiased estimate of the classifier and enhancing the model's performance. Moreover, we investigate and propose a method for estimating propensity scores in deep learning using regularization techniques when the labeling mechanism is unknown. Our experiments on three benchmark datasets demonstrate the proposed PUe algorithm significantly improves the accuracy of classifiers on non-uniform label distribution datasets compared to advanced cost-sensitive PU methods. Codes are available at https://github.com/huawei-noah/Noah-research/tree/master/PUe and https://gitee.com/mindspore/models/tree/master/research/cv/PUe.

Uncertainty quantification (UQ) is important for reliability assessment and enhancement of machine learning models. In deep learning, uncertainties arise not only from data, but also from the training procedure that often injects substantial noises and biases. These hinder the attainment of statistical guarantees and, moreover, impose computational challenges on UQ due to the need for repeated network retraining. Building upon the recent neural tangent kernel theory, we create statistically guaranteed schemes to principally \emph{characterize}, and \emph{remove}, the uncertainty of over-parameterized neural networks with very low computation effort. In particular, our approach, based on what we call a procedural-noise-correcting (PNC) predictor, removes the procedural uncertainty by using only \emph{one} auxiliary network that is trained on a suitably labeled dataset, instead of many retrained networks employed in deep ensembles. Moreover, by combining our PNC predictor with suitable light-computation resampling methods, we build several approaches to construct asymptotically exact-coverage confidence intervals using as low as four trained networks without additional overheads.

Researchers in explainable artificial intelligence have developed numerous methods for helping users understand the predictions of complex supervised learning models. By contrast, explaining the $\textit{uncertainty}$ of model outputs has received relatively little attention. We adapt the popular Shapley value framework to explain various types of predictive uncertainty, quantifying each feature's contribution to the conditional entropy of individual model outputs. We consider games with modified characteristic functions and find deep connections between the resulting Shapley values and fundamental quantities from information theory and conditional independence testing. We outline inference procedures for finite sample error rate control with provable guarantees, and implement efficient algorithms that perform well in a range of experiments on real and simulated data. Our method has applications to covariate shift detection, active learning, feature selection, and active feature-value acquisition.

We present the largest and most comprehensive empirical study of pre-trained visual representations (PVRs) or visual ‘foundation models’ for Embodied AI. First, we curate CortexBench, consisting of 17 different tasks spanning locomotion, navigation, dexterous, and mobile manipulation. Next, we systematically evaluate existing PVRs and find that none are universally dominant. To study the effect of pre-training data size and diversity, we combine over 4,000 hours of egocentric videos from 7 different sources (over 4.3M images) and ImageNet to train different-sized vision transformers using Masked Auto-Encoding (MAE) on slices of this data. Contrary to inferences from prior work, we find that scaling dataset size and diversity does not improve performance universally (but does so on average). Our largest model, named VC-1, outperforms all prior PVRs on average but does not universally dominate either. Next, we show that task- or domain-specific adaptation of VC-1 leads to substantial gains, with VC-1 (adapted) achieving competitive or superior performance than the best known results on all of the benchmarks in CortexBench. Finally, we present real-world hardware experiments, in which VC-1 and VC-1 (adapted) outperform the strongest pre-existing PVR. Overall, this paper presents no new techniques but a rigorous systematic evaluation, a broad set of findings about PVRs (that in some cases, refute those made in narrow domains in prior work), and open-sourced code and models (that required over 10,000 GPU-hours to train) for the benefit of the research community.

We introduce the problem of Bayesian optimization with cost-varying variable subsets (BOCVS) where in each iteration, the learner chooses a subset of query variables and specifies their values while the rest are randomly sampled. Each chosen subset has an associated cost. This presents the learner with the novel challenge of balancing between choosing more informative subsets for more directed learning versus leaving some variables to be randomly sampled to reduce incurred costs. This paper presents a novel Gaussian process upper confidence bound-based algorithm for solving the BOCVS problem that is provably no-regret. We analyze how the availability of cheaper control sets helps in exploration and reduces overall regret. We empirically show that our proposed algorithm can find significantly better solutions than comparable baselines with the same budget.

The efficient frontier (EF) is a fundamental resource allocation problem where one has to find an optimal portfolio maximizing a reward at a given level of risk. This optimal solution is traditionally found by solving a convex optimization problem. In this paper, we introduce NeuralEF: a fast neural approximation framework that robustly forecasts the result of the EF convex optimizations problems with respect to heterogeneous linear constraints and variable number of optimization inputs. By reformulating an optimization problem as a sequence to sequence problem, we show that NeuralEF is a viable solution to accelerate large-scale simulation while handling discontinuous behavior.

Video Semantic Segmentation (VSS) involves assigning a semantic label to each pixel in a video sequence. Prior work in this field has demonstrated promising results by extending image semantic segmentation models to exploit temporal relationships across video frames; however, these approaches often incur significant computational costs. In this paper, we propose an efficient mask propagation framework for VSS, called MPVSS. Our approach first employs a strong query-based image segmentor on sparse key frames to generate accurate binary masks and class predictions. We then design a flow estimation module utilizing the learned queries to generate a set of segment-aware flow maps, each associated with a mask prediction from the key frame. Finally, the mask-flow pairs are warped to serve as the mask predictions for the non-key frames. By reusing predictions from key frames, we circumvent the need to process a large volume of video frames individually with resource-intensive segmentors, alleviating temporal redundancy and significantly reducing computational costs. Extensive experiments on VSPW and Cityscapes demonstrate that our mask propagation framework achieves SOTA accuracy and efficiency trade-offs. For instance, our best model with Swin-L backbone outperforms the SOTA MRCFA using MiT-B5 by 4.0% mIoU, requiring only 26% FLOPs on the VSPW dataset. Moreover, our framework reduces up to 4× FLOPs compared to the per-frame Mask2Former baseline with only up to 2% mIoU degradation on the Cityscapes validation set. Code is available at https://github.com/ziplab/MPVSS.