NeurIPS 2023 Papers

Diffusion probabilistic models (DPMs) have demonstrated a very promising ability in high-resolution image synthesis. However, sampling from a pre-trained DPM is time-consuming due to the multiple evaluations of the denoising network, making it more and more important to accelerate the sampling of DPMs. Despite recent progress in designing fast samplers, existing methods still cannot generate satisfying images in many applications where fewer steps (e.g., $<$10) are favored. In this paper, we develop a unified corrector (UniC) that can be applied after any existing DPM sampler to increase the order of accuracy without extra model evaluations, and derive a unified predictor (UniP) that supports arbitrary order as a byproduct. Combining UniP and UniC, we propose a unified predictor-corrector framework called UniPC for the fast sampling of DPMs, which has a unified analytical form for any order and can significantly improve the sampling quality over previous methods, especially in extremely few steps. We evaluate our methods through extensive experiments including both unconditional and conditional sampling using pixel-space and latent-space DPMs. Our UniPC can achieve 3.87 FID on CIFAR10 (unconditional) and 7.51 FID on ImageNet 256$\times$256 (conditional) with only 10 function evaluations. Code is available at https://github.com/wl-zhao/UniPC.

Above Ground Biomass is an important variable as forests play a crucial role in mitigating climate change as they act as an efficient, natural and cost-effective carbon sink. Traditional field and airborne LiDAR measurements have been proven to provide reliable estimations of forest biomass. Nevertheless, the use of these techniques at a large scale can be challenging and expensive. Satellite data have been widely used as a valuable tool in estimating biomass on a global scale. However, the full potential of dense multi-modal satellite time series data, in combination with modern deep learning approaches, has yet to be fully explored. The aim of the "BioMassters" data challenge and benchmark dataset is to investigate the potential of multi-modal satellite data (Sentinel-1 SAR and Sentinel-2 MSI) to estimate forest biomass at a large scale using the Finnish Forest Centre's open forest and nature airborne LiDAR data as a reference. The performance of the top three baseline models shows the potential of deep learning to produce accurate and higher-resolution biomass maps. Our benchmark dataset is publically available at https://huggingface.co/datasets/nascetti-a/BioMassters (doi:10.57967/hf/1009) and the implementation of the top three winning models are available at https://github.com/drivendataorg/the-biomassters.

As semiconductor devices become miniaturized and their structures become more complex, there is a growing need for large-scale atomic-level simulations as a less costly alternative to the trial-and-error approach during development. Although machine learning force fields (MLFFs) can meet the accuracy and scale requirements for such simulations, there are no open-access benchmarks for semiconductor materials. Hence, this study presents a comprehensive benchmark suite that consists of two semiconductor material datasets and ten MLFF models with six evaluation metrics. We select two important semiconductor thin-film materials silicon nitride and hafnium oxide, and generate their datasets using computationally expensive density functional theory simulations under various scenarios at a cost of 2.6k GPU days. Additionally, we provide a variety of architectures as baselines: descriptor-based fully connected neural networks and graph neural networks with rotational invariant or equivariant features. We assess not only the accuracy of energy and force predictions but also five additional simulation indicators to determine the practical applicability of MLFF models in molecular dynamics simulations. To facilitate further research, our benchmark suite is available at https://github.com/SAITPublic/MLFF-Framework.

Formally verifying deep reinforcement learning (DRL) systems suffers from both inaccurate verification results and limited scalability. The major obstacle lies in the large overestimation introduced inherently during training and then transforming the inexplicable decision-making models, i.e., deep neural networks (DNNs), into easy-to-verify models. In this paper, we propose an inverse transform-then-train approach, which first encodes a DNN into an equivalent set of efficiently and tightly verifiable linear control policies and then optimizes them via reinforcement learning. We accompany our inverse approach with a novel neural network model called piece-wise linear decision neural networks (PLDNNs), which are compatible with most existing DRL training algorithms with comparable performance against conventional DNNs. Our extensive experiments show that, compared to DNN-based DRL systems, PLDNN-based systems can be more efficiently and tightly verified with up to $438$ times speedup and a significant reduction in overestimation. In particular, even a complex $12$-dimensional DRL system is efficiently verified with up to 7 times deeper computation steps.

The development of very large-scale integration (VLSI) technology has posed new challenges for electronic design automation (EDA) techniques in chip floorplanning. During this process, macro placement is an important subproblem, which tries to determine the positions of all macros with the aim of minimizing half-perimeter wirelength (HPWL) and avoiding overlapping. Previous methods include packing-based, analytical and reinforcement learning methods. In this paper, we propose a new black-box optimization (BBO) framework (called WireMask-BBO) for macro placement, by using a wire-mask-guided greedy procedure for objective evaluation. Equipped with different BBO algorithms, WireMask-BBO empirically achieves significant improvements over previous methods, i.e., achieves significantly shorter HPWL by using much less time. Furthermore, it can fine-tune existing placements by treating them as initial solutions, which can bring up to 50% improvement in HPWL. WireMask-BBO has the potential to significantly improve the quality and efficiency of chip floorplanning, which makes it appealing to researchers and practitioners in EDA and will also promote the application of BBO. Our code is available at https://github.com/lamda-bbo/WireMask-BBO.

Recent works in dimensionality reduction for regression tasks have introduced the notion of sensitivity, an estimate of the importance of a specific datapoint in a dataset, offering provable guarantees on the quality of the approximation after removing low-sensitivity datapoints via subsampling. However, fast algorithms for approximating sensitivities, which we show is equivalent to approximate regression, are known for only the $\ell_2$ setting, in which they are popularly termed leverage scores. In this work, we provide the first efficient algorithms for approximating $\ell_p$ sensitivities and other summary statistics of a given matrix. In particular, for a given $n \times d$ matrix, we compute $\alpha$-approximation to its $\ell_1$ sensitivities at the cost of $n/\alpha$ sensitivity computations. For estimating the total $\ell_p$ sensitivity (i.e. the sum of $\ell_p$ sensitivities), we provide an algorithm based on importance sampling of $\ell_p$ Lewis weights, which computes a constant factor approximation at the cost of roughly $\sqrt{d}$ sensitivity computations, with no polynomial dependence on $n$. Furthermore, we estimate the maximum $\ell_1$ sensitivity up to a $\sqrt{d}$ factor in $O(d)$ sensitivity computations. We also generalize these results to $\ell_p$ norms. Lastly, we experimentally show that for a wide class of structured matrices in real-world datasets, the total sensitivity can be quickly approximated and is significantly smaller than the theoretical prediction, demonstrating that real-world datasets have on average low intrinsic effective dimensionality.

Reconstructing 3D clothed human avatars from single images is a challenging task, especially when encountering complex poses and loose clothing. Current methods exhibit limitations in performance, largely attributable to their dependence on insufficient 2D image features and inconsistent query methods. Owing to this, we present the Global-correlated 3D-decoupling Transformer for clothed Avatar reconstruction (GTA), a novel transformer-based architecture that reconstructs clothed human avatars from monocular images. Our approach leverages transformer architectures by utilizing a Vision Transformer model as an encoder for capturing global-correlated image features. Subsequently, our innovative 3D-decoupling decoder employs cross-attention to decouple tri-plane features, using learnable embeddings as queries for cross-plane generation. To effectively enhance feature fusion with the tri-plane 3D feature and human body prior, we propose a hybrid prior fusion strategy combining spatial and prior-enhanced queries, leveraging the benefits of spatial localization and human body prior knowledge. Comprehensive experiments on CAPE and THuman2.0 datasets illustrate that our method outperforms state-of-the-art approaches in both geometry and texture reconstruction, exhibiting high robustness to challenging poses and loose clothing, and producing higher-resolution textures. Codes are available at https://github.com/River-Zhang/GTA.

Dynamic Sparse Training (DST) is a rapidly evolving area of research that seeks to optimize the sparse initialization of a neural network by adapting its topology during training. It has been shown that under specific conditions, DST is able to outperform dense models. The key components of this framework are the pruning and growing criteria, which are repeatedly applied during the training process to adjust the network’s sparse connectivity. While the growing criterion's impact on DST performance is relatively well studied, the influence of the pruning criterion remains overlooked. To address this issue, we design and perform an extensive empirical analysis of various pruning criteria to better understand their impact on the dynamics of DST solutions. Surprisingly, we find that most of the studied methods yield similar results. The differences become more significant in the low-density regime, where the best performance is predominantly given by the simplest technique: magnitude-based pruning.

The efficient exploration of chemical space to design molecules with intended properties enables the accelerated discovery of drugs, materials, and catalysts, and is one of the most important outstanding challenges in chemistry. Encouraged by the recent surge in computer power and artificial intelligence development, many algorithms have been developed to tackle this problem. However, despite the emergence of many new approaches in recent years, comparatively little progress has been made in developing realistic benchmarks that reflect the complexity of molecular design for real-world applications. In this work, we develop a set of practical benchmark tasks relying on physical simulation of molecular systems mimicking real-life molecular design problems for materials, drugs, and chemical reactions. Additionally, we demonstrate the utility and ease of use of our new benchmark set by demonstrating how to compare the performance of several well-established families of algorithms. Overall, we believe that our benchmark suite will help move the field towards more realistic molecular design benchmarks, and move the development of inverse molecular design algorithms closer to the practice of designing molecules that solve existing problems in both academia and industry alike.

A critical yet frequently overlooked challenge in the field of deepfake detection is the lack of a standardized, unified, comprehensive benchmark. This issue leads to unfair performance comparisons and potentially misleading results. Specifically, there is a lack of uniformity in data processing pipelines, resulting in inconsistent data inputs for detection models. Additionally, there are noticeable differences in experimental settings, and evaluation strategies and metrics lack standardization. To fill this gap, we present the first comprehensive benchmark for deepfake detection, called \textit{DeepfakeBench}, which offers three key contributions: 1) a unified data management system to ensure consistent input across all detectors, 2) an integrated framework for state-of-the-art methods implementation, and 3) standardized evaluation metrics and protocols to promote transparency and reproducibility. Featuring an extensible, modular-based codebase, \textit{DeepfakeBench} contains 15 state-of-the-art detection methods, 9 deepfake datasets, a series of deepfake detection evaluation protocols and analysis tools, as well as comprehensive evaluations. Moreover, we provide new insights based on extensive analysis of these evaluations from various perspectives (\eg, data augmentations, backbones). We hope that our efforts could facilitate future research and foster innovation in this increasingly critical domain. All codes, evaluations, and analyses of our benchmark are publicly available at \url{https://github.com/SCLBD/DeepfakeBench}.

In complex reinforcement learning (RL) problems, policies with similar rewards may have substantially different behaviors. It remains a fundamental challenge to optimize rewards while also discovering as many *diverse* strategies as possible, which can be crucial in many practical applications. Our study examines two design choices for tackling this challenge, i.e., *diversity measure* and *computation framework*. First, we find that with existing diversity measures, visually indistinguishable policies can still yield high diversity scores. To accurately capture the behavioral difference, we propose to incorporate the state-space distance information into the diversity measure. In addition, we examine two common computation frameworks for this problem, i.e., population-based training (PBT) and iterative learning (ITR). We show that although PBT is the precise problem formulation, ITR can achieve comparable diversity scores with higher computation efficiency, leading to improved solution quality in practice. Based on our analysis, we further combine ITR with two tractable realizations of the state-distance-based diversity measures and develop a novel diversity-driven RL algorithm, *State-based Intrinsic-reward Policy Optimization* (SIPO), with provable convergence properties. We empirically examine SIPO across three domains from robot locomotion to multi-agent games. In all of our testing environments, SIPO consistently produces strategically diverse and human-interpretable policies that cannot be discovered by existing baselines.

We investigate the problem of reducing mistake severity for fine-grained classification. Fine-grained classification can be challenging, mainly due to the requirement of knowledge or domain expertise for accurate annotation. However, humans are particularly adept at performing coarse classification as it requires relatively low levels of expertise. To this end, we present a novel approach for Post-Hoc Correction called Hierarchical Ensembles (HiE) that utilizes label hierarchy to improve the performance of fine-grained classification at test-time using the coarse-grained predictions. By only requiring the parents of leaf nodes, our method significantly reduces avg. mistake severity while improving top-1 accuracy on the iNaturalist-19 and tieredImageNet-H datasets, achieving a new state-of-the-art on both benchmarks. We also investigate the efficacy of our approach in the semi-supervised setting. Our approach brings notable gains in top-1 accuracy while significantly decreasing the severity of mistakes as training data decreases for the fine-grained classes. The simplicity and post-hoc nature of HiE renders it practical to be used with any off-the-shelf trained model to improve its predictions further.

Large-scale pre-training has shown great potential to enhance models on downstream tasks in vision and language. Developing similar techniques for scalp electroencephalogram (EEG) is suitable since unlabelled data is plentiful. Meanwhile, various sampling channel selections and inherent structural and spatial information bring challenges and avenues to improve existing pre-training strategies further. In order to break boundaries between different EEG resources and facilitate cross-dataset EEG pre-training, we propose to map all kinds of channel selections to a unified topology. We further introduce MMM, a pre-training framework with Multi-dimensional position encoding, Multi-level channel hierarchy, and Multi-stage pre-training strategy built on the unified topology to obtain topology-agnostic representations. Experiments demonstrate that our approach yields impressive improvements over previous state-of-the-art techniques on emotional recognition benchmark datasets.

Generative, pre-trained transformers (GPTs, a type of "Foundation Models") have reshaped natural language processing (NLP) through their versatility in diverse downstream tasks. However, their potential extends far beyond NLP. This paper provides a software utility to help realize this potential, extending the applicability of GPTs to continuous-time sequences of complex events with internal dependencies, such as medical record datasets. Despite their potential, the adoption of foundation models in these domains has been hampered by the lack of suitable tools for model construction and evaluation. To bridge this gap, we introduce Event Stream GPT (ESGPT), an open-source library designed to streamline the end-to-end process for building GPTs for continuous-time event sequences. ESGPT allows users to (1) build flexible, foundation-model scale input datasets by specifying only a minimal configuration file, (2) leverage a Hugging Face compatible modeling API for GPTs over this modality that incorporates intra-event causal dependency structures and autoregressive generation capabilities, and (3) evaluate models via standardized processes that can assess few and even zero-shot performance of pre-trained models on user-specified fine-tuning tasks.

Many modern machine learning algorithms are formulated as regularized M-estimation problems, in which a regularization (tuning) parameter controls a trade-off between model fit to the training data and model complexity. To select the ``best'' tuning parameter value that achieves a good trade-off, an approximated solution path needs to be computed. In practice, this is often done through selecting a grid of tuning parameter values and solving the regularized problem at the selected grid points. However, given any desired level of accuracy, it is often not clear how to choose the grid points and also how accurately one should solve the regularized problems at the selected gird points, both of which can greatly impact the overall amount of computation. In the context of $\ell_2$-regularized $M$-estimation problem, we propose a novel grid point selection scheme and an adaptive stopping criterion for any given optimization algorithm that produces an approximated solution path with approximation error guarantee. Theoretically, we prove that the proposed solution path can approximate the exact solution path to arbitrary level of accuracy, while saving the overall computation as much as possible. Numerical results also corroborate with our theoretical analysis.

Many reinforcement learning approaches rely on temporal-difference (TD) learning to learn a critic. However, TD-learning updates can be high variance. Here, we introduce a model-based RL framework, Taylor TD, which reduces this variance in continuous state-action settings. Taylor TD uses a first-order Taylor series expansion of TD updates. This expansion allows Taylor TD to analytically integrate over stochasticity in the action-choice, and some stochasticity in the state distribution for the initial state and action of each TD update. We include theoretical and empirical evidence that Taylor TD updates are indeed lower variance than standard TD updates. Additionally, we show Taylor TD has the same stable learning guarantees as standard TD-learning with linear function approximation under a reasonable assumption. Next, we combine Taylor TD with the TD3 algorithm, forming TaTD3. We show TaTD3 performs as well, if not better, than several state-of-the art model-free and model-based baseline algorithms on a set of standard benchmark tasks.

Wasserstein distributionally robust estimators have emerged as powerful models for prediction and decision-making under uncertainty. These estimators provide attractive generalization guarantees: the robust objective obtained from the training distribution is an exact upper bound on the true risk with high probability. However, existing guarantees either suffer from the curse of dimensionality, are restricted to specific settings, or lead to spurious error terms. In this paper, we show that these generalization guarantees actually hold on general classes of models, do not suffer from the curse of dimensionality, and can even cover distribution shifts at testing. We also prove that these results carry over to the newly-introduced regularized versions of Wasserstein distributionally robust problems.

Generating animation of physics-based characters with intuitive control has long been a desirable task with numerous applications. However, generating physically simulated animations that reflect high-level human instructions remains a difficult problem due to the complexity of physical environments and the richness of human language. In this paper, we present $\textbf{InsActor}$, a principled generative framework that leverages recent advancements in diffusion-based human motion models to produce instruction-driven animations of physics-based characters. Our framework empowers InsActor to capture complex relationships between high-level human instructions and character motions by employing diffusion policies for flexibly conditioned motion planning. To overcome invalid states and infeasible state transitions in planned motions, InsActor discovers low-level skills and maps plans to latent skill sequences in a compact latent space. Extensive experiments demonstrate that InsActor achieves state-of-the-art results on various tasks, including instruction-driven motion generation and instruction-driven waypoint heading. Notably, the ability of InsActor to generate physically simulated animations using high-level human instructions makes it a valuable tool, particularly in executing long-horizon tasks with a rich set of instructions. Our project page is available at [jiawei-ren.github.io/projects/insactor/index.html](https://jiawei-ren.github.io/projects/insactor/index.html)

Geometric deep learning enables the encoding of physical symmetries in modeling 3D objects. Despite rapid progress in encoding 3D symmetries into Graph Neural Networks (GNNs), a comprehensive evaluation of the expressiveness of these network architectures through a local-to-global analysis lacks today. In this paper, we propose a local hierarchy of 3D isomorphism to evaluate the expressive power of equivariant GNNs and investigate the process of representing global geometric information from local patches. Our work leads to two crucial modules for designing expressive and efficient geometric GNNs; namely local substructure encoding (\textbf{LSE}) and frame transition encoding (\textbf{FTE}). To demonstrate the applicability of our theory, we propose LEFTNet which effectively implements these modules and achieves state-of-the-art performance on both scalar-valued and vector-valued molecular property prediction tasks. We further point out future design space for 3D equivariant graph neural networks. Our codes are available at \url{https://github.com/yuanqidu/LeftNet}.