NeurIPS 2023 Papers

The widespread adoption of Transformer architectures in various data modalities has opened new avenues for the applications in molecular modeling. Nevertheless, it remains elusive that whether the Transformer-based architecture can do molecular modeling as good as equivariant GNNs. In this paper, by designing Interatomic Positional Encoding (IPE) that parameterizes atomic environments as Transformer's positional encodings, we propose Geoformer, a novel geometric Transformer to effectively model molecular structures for various molecular property prediction. We evaluate Geoformer on several benchmarks, including the QM9 dataset and the recently proposed Molecule3D dataset. Compared with both Transformers and equivariant GNN models, Geoformer outperforms the state-of-the-art (SoTA) algorithms on QM9, and achieves the best performance on Molecule3D for both random and scaffold splits. By introducing IPE, Geoformer paves the way for molecular geometric modeling based on Transformer architecture. Codes are available at https://github.com/microsoft/AI2BMD/tree/Geoformer.

Changes in the data distribution at test time can have deleterious effects on the performance of predictive models $p(y|x)$. We consider situations where there are additional meta-data labels (such as group labels), denoted by $z$, that can account for such changes in the distribution. In particular, we assume that the prior distribution $p(y,z)$, which models the dependence between the class label $y$ and the "nuisance" factors $z$, may change across domains, either due to a change in the correlation between these terms, or a change in one of their marginals. However, we assume that the generative model for features $p(x|y,z)$ is invariant across domains. We note that this corresponds to an expanded version of the widely used "label shift" assumption, where the labels now also include the nuisance factors $z$. Based on this observation, we propose a test-time label shift correction that adapts to changes in the joint distribution $p(y, z)$ using EM applied to unlabeled samples from the target domain distribution, $p_t(x)$. Importantly, we are able to avoid fitting a generative model $p(x|y,z)$, and merely need to reweight the outputs of a discriminative model $p_s(y,z|x)$ trained on the source distribution. We evaluate our method, which we call "Test-Time Label-Shift Adaptation" (TTLSA), on several standard image and text datasets, as well as the CheXpert chest X-ray dataset, and show that it improves performance over methods that target invariance to changes in the distribution, as well as baseline empirical risk minimization methods. Code for reproducing experiments is available at https://github.com/nalzok/test-time-label-shift.

A truly generalizable approach to rigid segmentation and motion estimation is fundamental to 3D understanding of articulated objects and moving scenes. In view of the closely intertwined relationship between segmentation and motion estimates, we present an SE(3) equivariant architecture and a training strategy to tackle this task in an unsupervised manner. Our architecture is composed of two interconnected, lightweight heads. These heads predict segmentation masks using point-level invariant features and estimate motion from SE(3) equivariant features, all without the need for category information. Our training strategy is unified and can be implemented online, which jointly optimizes the predicted segmentation and motion by leveraging the interrelationships among scene flow, segmentation mask, and rigid transformations. We conduct experiments on four datasets to demonstrate the superiority of our method. The results show that our method excels in both model performance and computational efficiency, with only 0.25M parameters and 0.92G FLOPs. To the best of our knowledge, this is the first work designed for category-agnostic part-level SE(3) equivariance in dynamic point clouds.

This paper introduces Low-shot Object Learning with Mutual Exclusivity Bias (LSME), the first computational framing of mutual exclusivity bias, a phenomenon commonly observed in infants during word learning. We provide a novel dataset, comprehensive baselines, and a SOTA method to enable the ML community to tackle this challenging learning task. The goal of LSME is to analyze an RGB image of a scene containing multiple objects and correctly associate a previously-unknown object instance with a provided category label. This association is then used to perform low-shot learning to test category generalization. We provide a data generation pipeline for the LSME problem and conduct a thorough analysis of the factors that contribute to its difficulty. Additionally, we evaluate the performance of multiple baselines, including state-of-the-art foundation models. Finally, we present a baseline approach that outperforms state-of-the-art models in terms of low-shot accuracy. Code and data are available at https://github.com/rehg-lab/LSME.

LiDAR-based 3D detection methods currently use bird's-eye view (BEV) or range view (RV) as their primary basis. The former relies on voxelization and 3D convolutions, resulting in inefficient training and inference processes. Conversely, RV-based methods demonstrate higher efficiency due to their compactness and compatibility with 2D convolutions, but their performance still trails behind that of BEV-based methods. To eliminate this performance gap while preserving the efficiency of RV-based methods, this study presents an efficient and accurate RV-based 3D object detection framework termed RangePerception. Through meticulous analysis, this study identifies two critical challenges impeding the performance of existing RV-based methods: 1) there exists a natural domain gap between the 3D world coordinate used in output and 2D range image coordinate used in input, generating difficulty in information extraction from range images; 2) native range images suffer from vision corruption issue, affecting the detection accuracy of the objects located on the margins of the range images. To address the key challenges above, we propose two novel algorithms named Range Aware Kernel (RAK) and Vision Restoration Module (VRM), which facilitate information flow from range image representation and world-coordinate 3D detection results. With the help of RAK and VRM, our RangePerception achieves 3.25/4.18 higher averaged L1/L2 AP compared to previous state-of-the-art RV-based method RangeDet, on Waymo Open Dataset. For the first time as an RV-based 3D detection method, RangePerception achieves slightly superior averaged AP compared with the well-known BEV-based method CenterPoint and the inference speed of RangePerception is 1.3 times as fast as CenterPoint.

This paper presents a novel approach to multiobjective algorithms aimed at modeling the Pareto set using neural networks. Whereas previous methods mainly focused on identifying a finite number of solutions, our approach allows for the direct modeling of the entire Pareto set. Furthermore, we establish an equivalence between learning the complete Pareto set and maximizing the associated hypervolume, which enables the convergence analysis of hypervolume (as a new metric) for Pareto set learning. Specifically, our new analysis framework reveals the connection between the learned Pareto solution and its representation in a polar coordinate system. We evaluate our proposed approach on various benchmark problems and real-world problems, and the encouraging results make it a potentially viable alternative to existing multiobjective algorithms. Code is available at \url{https://github.com/xzhang2523/hvpsl/tree/master}.

Vision-Language Pre-training has demonstrated its remarkable zero-shot recognition ability and potential to learn generalizable visual representations from languagesupervision. Taking a step ahead, language-supervised semantic segmentation enables spatial localization of textual inputs by learning pixel grouping solely from image-text pairs. Nevertheless, the state-of-the-art suffers from a clear semantic gap between visual and textual modalities: plenty of visual concepts appeared in images are missing in their paired captions. Such semantic misalignment circulates in pre-training, leading to inferior zero-shot performance in dense predictions due to insufficient visual concepts captured in textual representations. To close such semantic gap, we propose Concept Curation (CoCu), a pipeline that leverages CLIP to compensate for the missing semantics. For each image-text pair, we establish a concept archive that maintains potential visually-matched concepts with our proposed vision-driven expansion and text-to-vision-guided ranking. Relevant concepts can thus be identified via cluster-guided sampling and fed into pre-training, thereby bridging the gap between visual and textual semantics. Extensive experiments over a broad suite of 8 segmentation benchmarks show that CoCu achieves superb zero-shot transfer performance and greatly boosts language-supervised segmentation baseline by a large margin, suggesting the value of closing semantic gap in pre-training data.

We derive a new, (almost) guaranteed upper bound on the error of deep neural networks under distribution shift using unlabeled test data. Prior methods are either vacuous in practice or accurate on average but heavily underestimate error for a sizeable fraction of shifts. In particular, the latter only give guarantees based on complex continuous measures such as test calibration, which cannot be identified without labels, and are therefore unreliable. Instead, our bound requires a simple, intuitive condition which is well justified by prior empirical works and holds in practice effectively 100\% of the time. The bound is inspired by $\mathcal{H}\Delta\mathcal{H}$-divergence but is easier to evaluate and substantially tighter, consistently providing non-vacuous test error upper bounds. Estimating the bound requires optimizing one multiclass classifier to disagree with another, for which some prior works have used sub-optimal proxy losses; we devise a "disagreement loss" which is theoretically justified and performs better in practice. We expect this loss can serve as a drop-in replacement for future methods which require maximizing multiclass disagreement. Across a wide range of natural and synthetic distribution shift benchmarks, our method gives valid error bounds while achieving average accuracy comparable to—though not better than—competitive estimation baselines.

Spatio-temporal predictive learning is a learning paradigm that enables models to learn spatial and temporal patterns by predicting future frames from given past frames in an unsupervised manner. Despite remarkable progress in recent years, a lack of systematic understanding persists due to the diverse settings, complex implementation, and difficult reproducibility. Without standardization, comparisons can be unfair and insights inconclusive. To address this dilemma, we propose OpenSTL, a comprehensive benchmark for spatio-temporal predictive learning that categorizes prevalent approaches into recurrent-based and recurrent-free models. OpenSTL provides a modular and extensible framework implementing various state-of-the-art methods. We conduct standard evaluations on datasets across various domains, including synthetic moving object trajectory, human motion, driving scenes, traffic flow, and weather forecasting. Based on our observations, we provide a detailed analysis of how model architecture and dataset properties affect spatio-temporal predictive learning performance. Surprisingly, we find that recurrent-free models achieve a good balance between efficiency and performance than recurrent models. Thus, we further extend the common MetaFormers to boost recurrent-free spatial-temporal predictive learning. We open-source the code and models at https://github.com/chengtan9907/OpenSTL.

This paper presents the official release of the Digital Typhoon dataset, the longest typhoon satellite image dataset for 40+ years aimed at benchmarking machine learning models for long-term spatio-temporal data. To build the dataset, we developed a workflow to create an infrared typhoon-centered image for cropping using Lambert azimuthal equal-area projection referring to the best track data. We also address data quality issues such as inter-satellite calibration to create a homogeneous dataset. To take advantage of the dataset, we organized machine learning tasks by the types and targets of inference, with other tasks for meteorological analysis, societal impact, and climate change. The benchmarking results on the analysis, forecasting, and reanalysis for the intensity suggest that the dataset is challenging for recent deep learning models, due to many choices that affect the performance of various models. This dataset reduces the barrier for machine learning researchers to meet large-scale real-world events called tropical cyclones and develop machine learning models that may contribute to advancing scientific knowledge on tropical cyclones as well as solving societal and sustainability issues such as disaster reduction and climate change. The dataset is publicly available at http://agora.ex.nii.ac.jp/digital-typhoon/dataset/ and https://github.com/kitamoto-lab/digital-typhoon/.

Object detection models are vulnerable to backdoor or trojan attacks, where an attacker can inject malicious triggers into the model, leading to altered behavior during inference. As a defense mechanism, trigger inversion leverages optimization to reverse-engineer triggers and identify compromised models. While existing trigger inversion methods assume that each instance from the support set is equally affected by the injected trigger, we observe that the poison effect can vary significantly across bounding boxes in object detection models due to its dense prediction nature, leading to an undesired optimization objective misalignment issue for existing trigger reverse-engineering methods. To address this challenge, we propose the first object detection backdoor detection framework Django (Detecting Trojans in Object Detection Models via Gaussian Focus Calibration). It leverages a dynamic Gaussian weighting scheme that prioritizes more vulnerable victim boxes and assigns appropriate coefficients to calibrate the optimization objective during trigger inversion. In addition, we combine Django with a novel label proposal pre-processing technique to enhance its efficiency. We evaluate Django on 3 object detection image datasets, 3 model architectures, and 2 types of attacks, with a total of 168 models. Our experimental results show that Django outperforms 6 state-of-the-art baselines, with up to 38% accuracy improvement and 10x reduced overhead. The code is available at https://github.com/PurduePAML/DJGO.

Diffusion probabilistic models (DPMs) have exhibited excellent performance for high-fidelity image generation while suffering from inefficient sampling. Recent works accelerate the sampling procedure by proposing fast ODE solvers that leverage the specific ODE form of DPMs. However, they highly rely on specific parameterization during inference (such as noise/data prediction), which might not be the optimal choice. In this work, we propose a novel formulation towards the optimal parameterization during sampling that minimizes the first-order discretization error of the ODE solution. Based on such formulation, we propose \textit{DPM-Solver-v3}, a new fast ODE solver for DPMs by introducing several coefficients efficiently computed on the pretrained model, which we call \textit{empirical model statistics}. We further incorporate multistep methods and a predictor-corrector framework, and propose some techniques for improving sample quality at small numbers of function evaluations (NFE) or large guidance scales. Experiments show that DPM-Solver-v3 achieves consistently better or comparable performance in both unconditional and conditional sampling with both pixel-space and latent-space DPMs, especially in 5$\sim$10 NFEs. We achieve FIDs of 12.21 (5 NFE), 2.51 (10 NFE) on unconditional CIFAR10, and MSE of 0.55 (5 NFE, 7.5 guidance scale) on Stable Diffusion, bringing a speed-up of 15\%$\sim$30\% compared to previous state-of-the-art training-free methods. Code is available at \url{https://github.com/thu-ml/DPM-Solver-v3}.

Analyzing representational similarity among neural networks (NNs) is essential for interpreting or transferring deep models. In application scenarios where numerous NN models are learned, it becomes crucial to assess model similarities in computationally efficient ways. In this paper, we propose a new paradigm for reducing NN representational similarity to filter subspace distance. Specifically, when convolutional filters are decomposed as a linear combination of a set of filter subspace elements, denoted as filter atoms, and have those decomposed atom coefficients shared across networks, NN representational similarity can be significantly simplified as calculating the cosine distance among respective filter atoms, to achieve millions of times computation reduction over popular probing-based methods. We provide both theoretical and empirical evidence that such simplified filter subspace-based similarity preserves a strong linear correlation with other popular probing-based metrics, while being significantly more efficient to obtain and robust to probing data. We further validate the effectiveness of the proposed method in various application scenarios where numerous models exist, such as federated and continual learning as well as analyzing training dynamics. We hope our findings can help further explorations of real-time large-scale representational similarity analysis in neural networks.

Feature transformation aims to generate new pattern-discriminative feature space from original features to improve downstream machine learning (ML) task performances. However, the discrete search space for the optimal feature explosively grows on the basis of combinations of features and operations from low-order forms to high-order forms. Existing methods, such as exhaustive search, expansion reduction, evolutionary algorithms, reinforcement learning, and iterative greedy, suffer from large search space. Overly emphasizing efficiency in algorithm design usually sacrifice stability or robustness. To fundamentally fill this gap, we reformulate discrete feature transformation as a continuous space optimization task and develop an embedding-optimization-reconstruction framework. This framework includes four steps: 1) reinforcement-enhanced data preparation, aiming to prepare high-quality transformation-accuracy training data; 2) feature transformation operation sequence embedding, intending to encapsulate the knowledge of prepared training data within a continuous space; 3) gradient-steered optimal embedding search, dedicating to uncover potentially superior embeddings within the learned space; 4) transformation operation sequence reconstruction, striving to reproduce the feature transformation solution to pinpoint the optimal feature space. Finally, extensive experiments and case studies are performed to demonstrate the effectiveness and robustness of the proposed method. The code and data are publicly accessible https://www.dropbox.com/sh/imh8ckui7va3k5u/AACulQegVx0MuywYyoCqSdVPa?dl=0.

As a nonlinear dimension reduction technique, the diffusion map (DM) has been widely used. In DM, kernels play an important role for capturing the nonlinear relationship of data. However, only symmetric kernels can be used now, which prevents the use of DM in directed graphs, trophic networks, and other real-world scenarios where the intrinsic and extrinsic geometries in data are asymmetric. A promising technique is the magnetic transform which converts an asymmetric matrix to a Hermitian one. However, we are facing essential problems, including how diffusion distance could be preserved and how divergence could be avoided during diffusion process. Via theoretical proof, we successfully establish a diffusion representation framework with the magnetic transform, named MagDM. The effectiveness and robustness for dealing data endowed with asymmetric proximity are demonstrated on three synthetic datasets and two trophic networks.

Existing analyses of neural network training often operate under the unrealistic assumption of an extremely small learning rate. This lies in stark contrast to practical wisdom and empirical studies, such as the work of J. Cohen et al. (ICLR 2021), which exhibit startling new phenomena (the "edge of stability"' or "unstable convergence") and potential benefits for generalization in the large learning rate regime. Despite a flurry of recent works on this topic, however, the latter effect is still poorly understood. In this paper, we take a step towards understanding genuinely non-convex training dynamics with large learning rates by performing a detailed analysis of gradient descent for simplified models of two-layer neural networks. For these models, we provably establish the edge of stability phenomenon and discover a sharp phase transition for the step size below which the neural network fails to learn ``threshold-like'' neurons (i.e., neurons with a non-zero first-layer bias). This elucidates one possible mechanism by which the edge of stability can in fact lead to better generalization, as threshold neurons are basic building blocks with useful inductive bias for many tasks.

We introduce a novel grid-independent model for learning partial differential equations (PDEs) from noisy and partial observations on irregular spatiotemporal grids. We propose a space-time continuous latent neural PDE model with an efficient probabilistic framework and a novel encoder design for improved data efficiency and grid independence. The latent state dynamics are governed by a PDE model that combines the collocation method and the method of lines. We employ amortized variational inference for approximate posterior estimation and utilize a multiple shooting technique for enhanced training speed and stability. Our model demonstrates state-of-the-art performance on complex synthetic and real-world datasets, overcoming limitations of previous approaches and effectively handling partially-observed data. The proposed model outperforms recent methods, showing its potential to advance data-driven PDE modeling and enabling robust, grid-independent modeling of complex partially-observed dynamic processes across various domains.

The emergence of foundation models in Computer Vision and Natural Language Processing have resulted in immense progress on downstream tasks. This progress was enabled by datasets with billions of training examples. Similar benefits are yet to be unlocked for quantum chemistry, where the potential of deep learning is constrained by comparatively small datasets with 100k to 20M training examples. These datasets are limited in size because the labels are computed using the accurate (but computationally demanding) predictions of Density Functional Theory (DFT). Notably, prior DFT datasets were created using CPU supercomputers without leveraging hardware acceleration. In this paper, we take a first step towards utilising hardware accelerators by introducing the data generator PySCF$_{\text{IPU}}$ using Intelligence Processing Units (IPUs). This allows us to create the dataset QM1B with one billion training examples containing 9-11 heavy atoms. We demonstrate that a simple baseline neural network (SchNet 9M) improves its performance by simply increasing the amount of training data without additional inductive biases. To encourage future researchers to use QM1B responsibly, we highlight several limitations of QM1B and emphasise the low resolution of our DFT options, which also serves as motivation for even larger, more accurate datasets.

Prompt-based continual learning is an emerging direction in leveraging pre-trained knowledge for downstream continual learning, and has almost reached the performance pinnacle under supervised pre-training. However, our empirical research reveals that the current strategies fall short of their full potential under the more realistic self-supervised pre-training, which is essential for handling vast quantities of unlabeled data in practice. This is largely due to the difficulty of task-specific knowledge being incorporated into instructed representations via prompt parameters and predicted by uninstructed representations at test time. To overcome the exposed sub-optimality, we conduct a theoretical analysis of the continual learning objective in the context of pre-training, and decompose it into hierarchical components: within-task prediction, task-identity inference, and task-adaptive prediction. Following these empirical and theoretical insights, we propose Hierarchical Decomposition (HiDe-)Prompt, an innovative approach that explicitly optimizes the hierarchical components with an ensemble of task-specific prompts and statistics of both uninstructed and instructed representations, further with the coordination of a contrastive regularization strategy. Our extensive experiments demonstrate the superior performance of HiDe-Prompt and its robustness to pre-training paradigms in continual learning (e.g., up to 15.01% and 9.61% lead on Split CIFAR-100 and Split ImageNet-R, respectively).