论文检索

Applications · Physics

Haixu Wu, Huakun Luo, Haowen Wang, Jianmin Wang, Mingsheng Long

Transformers have empowered many milestones across various fields and have recently been applied to solve partial differential equations (PDEs). However, since PDEs are typically discretized into large-scale meshes with complex geometries, it is challenging for Transformers to capture intricate physical correlations directly from massive individual points. Going beyond superficial and unwieldy meshes, we present Transolver based on a more foundational idea, which is learning intrinsic physical states hidden behind discretized geometries. Specifically, we propose a new Physics-Attention to adaptively split the discretized domain into a series of learnable slices of flexible shapes, where mesh points under similar physical states will be ascribed to the same slice. By calculating attention to physics-aware tokens encoded from slices, Transovler can effectively capture intricate physical correlations under complex geometrics, which also empowers the solver with endogenetic geometry-general modeling capacity and can be efficiently computed in linear complexity. Transolver achieves consistent state-of-the-art with 22% relative gain across six standard benchmarks and also excels in large-scale industrial simulations, including car and airfoil designs. Code is available at https://github.com/thuml/Transolver.

Social Aspects · Trustworthy Machine Learning

Tung-Yu Wu, Yu-Xiang Lin, Lily Weng

Neuron-level interpretations aim to explain network behaviors and properties by investigating neurons responsive to specific perceptual or structural input patterns. Although there is emerging work in the vision and language domains, none is explored for acoustic models. To bridge the gap, we introduce *AND*, the first **A**udio **N**etwork **D**issection framework that automatically establishes natural language explanations of acoustic neurons based on highly responsive audio. *AND* features the use of LLMs to summarize mutual acoustic features and identities among audio. Extensive experiments are conducted to verify *AND*'s precise and informative descriptions. In addition, we highlight two acoustic model behaviors with analysis by *AND*. First, models discriminate audio with a combination of basic acoustic features rather than high-level abstract concepts. Second, training strategies affect neuron behaviors. Supervised training guides neurons to gradually narrow their attention, while self-supervised learning encourages neurons to be polysemantic for exploring high-level features. Finally, we demonstrate a potential use of *AND* in audio model unlearning by conducting concept-specific pruning based on the descriptions.

Miscellaneous Aspects of Machine Learning · Causality

Anpeng Wu, Haoxuan Li, Kun Kuang, zhang keli, Fei Wu

This paper studies the causal relations from subsampled time series, in which measurements are sparse and sampled at a coarser timescale than the causal timescale of the underlying system. In such data, because there are numerous missing time-slices (i.e., cross-sections at each time point) between two consecutive measurements, conventional causal discovery methods designed for standard time series data would produce significant errors. To learn causal relations from subsampled time series, a typical solution is to conduct different interventions and then make a comparison. However, full interventions are often expensive, unethical, or even infeasible, particularly in fields such as health and social science. In this paper, we first explore how readily available two-time-slices data can replace intervention data to improve causal ordering, and propose a novel Descendant Hierarchical Topology algorithm with Conditional Independence Test (DHT-CIT) to learn causal relations from subsampled time series using only two time-slices. Specifically, we develop a conditional independence criterion that can be applied iteratively to test each node from time series and identify all of its descendant nodes. Empirical results on both synthetic and real-world datasets demonstrate the superiority of our DHT-CIT algorithm.

Applications · Chemistry and Drug Discovery

Fang Wu, Stan Z Li

Molecular surfaces imply fingerprints of interaction patterns between proteins. However, non-equivalent efforts have been paid to incorporating the abundant protein surface information for analyzing proteins' biological functions in juxtaposition to amino acid sequences and 3D structures. We propose a novel surface-based unsupervised learning algorithm termed Surface-VQMAE to overcome this obstacle. In light of surface point clouds' sparsity and disorder properties, we first partition them into patches and obtain the sequential arrangement via the Morton curve. Successively, a Transformer-based architecture named SurfFormer was introduced to integrate the surface geometry and capture patch-level relations. At last, we enhance the prevalent masked auto-encoder (MAE) with the vector quantization (VQ) technique, which establishes a surface pattern codebook to enforce a discrete posterior distribution of latent variables and achieve more condensed semantics. Our work is the foremost to implement pretraining purely on molecular surfaces and extensive experiments on diverse real-life scenarios including binding site scoring, binding affinity prediction, and mutant effect estimation demonstrate its effectiveness. The code is available at https://github.com/smiles724/VQMAE.

Social Aspects · Trustworthy Machine Learning

Yinjun Wu, Mayank Keoliya, Kan Chen, Neelay Velingker, Ziyang Li, Emily Getzen, Qi Long, Mayur Naik, Ravi Parikh, Eric Wong

Designing faithful yet accurate AI models is challenging, particularly in the field of individual treatment effect estimation (ITE). ITE prediction models deployed in critical settings such as healthcare should ideally be (i) accurate, and (ii) provide faithful explanations. However, current solutions are inadequate: state-of-the-art black-box models do not supply explanations, post-hoc explainers for black-box models lack faithfulness guarantees, and self-interpretable models greatly compromise accuracy. To address these issues, we propose DISCRET, a self-interpretable ITE framework that synthesizes faithful, rule-based explanations for each sample. A key insight behind DISCRET is that explanations can serve dually as *database queries* to identify similar subgroups of samples. We provide a novel RL algorithm to efficiently synthesize these explanations from a large search space. We evaluate DISCRET on diverse tasks involving tabular, image, and text data. DISCRET outperforms the best self-interpretable models and has accuracy comparable to the best black-box models while providing faithful explanations. DISCRET is available at https://github.com/wuyinjun-1993/DISCRET-ICML2024.

Theory · Online Learning and Bandits

Yue Wu, Tao Jin, Qiwei Di, Hao Lou, Farzad Farnoud, Quanquan Gu

Dueling bandits are widely used to model preferential feedback prevalent in many applications such as recommendation systems and ranking. In this paper, we study the Borda regret minimization problem for dueling bandits, which aims to identify the item with the highest Borda score while minimizing the cumulative regret. We propose a rich class of generalized linear dueling bandit models, which cover many existing models. We first prove a regret lower bound of order $\Omega(d^{2/3} T^{2/3})$ for the Borda regret minimization problem, where $d$ is the dimension of contextual vectors and $T$ is the time horizon. To attain this lower bound, we propose an explore-then-commit type algorithm for the stochastic setting, which has a nearly matching regret upper bound $\tilde{O}(d^{2/3} T^{2/3})$. We also propose an EXP3-type algorithm for the adversarial linear setting, where the underlying model parameter can change in each round. Our algorithm achieves an $\tilde{O}(d^{2/3} T^{2/3})$ regret, which is also optimal. Empirical evaluations on both synthetic data and a simulated real-world environment are conducted to corroborate our theoretical analysis.

Social Aspects · Trustworthy Machine Learning

Mingrui Wu, Jiayi Ji, Oucheng Huang, Jiale Li, Yuhang Wu, Xiaoshuai Sun, Rongrong Ji

The issue of hallucinations is a prevalent concern in existing Large Vision-Language Models (LVLMs). Previous efforts have primarily focused on investigating object hallucinations, which can be easily alleviated by introducing object detectors. However, these efforts neglect hallucinations in inter-object relationships, which is essential for visual comprehension. In this work, we introduce R-Bench, a novel benchmark for evaluating Vision Relationship Hallucination. R-Bench features image-level questions that focus on the existence of relationships and instance-level questions that assess local visual comprehension. We identify three types of relationship co-occurrences that lead to hallucinations: relationship-relationship, subject-relationship, and relationship-object. The visual instruction tuning dataset's long-tail distribution significantly impacts LVLMs' understanding of visual relationships. Additionally, our analysis reveals that current LVLMs tend to overlook visual content, overly rely on the common sense knowledge of Large Language Models (LLMs), and struggle with spatial relationship reasoning based on contextual information.

Applications · Computer Vision

Yue Wu, Xidao hu, Yongzhe Yuan, Xiaolong Fan, Maoguo Gong, Hao Li, Mingyang Zhang, Qiguang Miao, Wenping Ma

Multi-instance point cloud registration is the problem of estimating multiple rigid transformations between two point clouds. Existing solutions rely on global spatial consistency of ambiguity and the time-consuming clustering of highdimensional correspondence features, making it difficult to handle registration scenarios where multiple instances overlap. To address these problems, we propose a maximal clique based multiinstance point cloud registration framework called PointMC. The key idea is to search for maximal cliques on the correspondence compatibility graph to estimate multiple transformations, and cluster these transformations into clusters corresponding to different instances to efficiently and accurately estimate all poses. PointMC leverages a correspondence embedding module that relies on local spatial consistency to effectively eliminate outliers, and the extracted discriminative features empower the network to circumvent missed pose detection in scenarios involving multiple overlapping instances. We conduct comprehensive experiments on both synthetic and real-world datasets, and the results show that the proposed PointMC yields remarkable performance improvements.

Deep Learning · Large Language Models

Yihan Wu, Zhengmian Hu, Junfeng Guo, Hongyang Zhang, Heng Huang

Watermarking techniques offer a promising way to identify machine-generated content via embedding covert information into the contents generated from language models. A challenge in the domain lies in preserving the distribution of original generated content after watermarking. Our research extends and improves upon existing watermarking framework, placing emphasis on the importance of a Distribution-Preserving (DiP) watermark. Contrary to the current strategies, our proposed DiPmark simultaneously preserves the original token distribution during watermarking (distribution-preserving), is detectable without access to the language model API and prompts (accessible), and is provably robust to moderate changes of tokens (resilient). DiPmark operates by selecting a random set of tokens prior to the generation of a word, then modifying the token distribution through a distribution-preserving reweight function to enhance the probability of these selected tokens during the sampling process. Extensive empirical evaluation on various language models and tasks demonstrates our approach's distribution-preserving property, accessibility, and resilience, making it a effective solution for watermarking tasks that demand impeccable quality preservation.

Applications · Chemistry and Drug Discovery

Ruidong Wu, Ruihan Guo, Rui Wang, Shitong Luo, Xu Yue, Jiahan Li, Jianzhu Ma, qiang liu, Yunan Luo, Jian Peng

Despite the striking success of general protein folding models such as AlphaFold2 (AF2), the accurate computational modeling of antibody-antigen complexes remains a challenging task. In this paper, we first analyze AF2's primary loss function, known as the Frame Aligned Point Error (FAPE), and raise a previously overlooked issue that FAPE tends to face gradient vanishing problem on high-rotational-error targets. To address this fundamental limitation, we propose a novel geodesic loss called Frame Aligned Frame Error (FAFE, denoted as F2E to distinguish from FAPE), which enables the model to better optimize both the rotational and translational errors between two frames. We then prove that F2E can be reformulated as a group-aware geodesic loss, which translates the optimization of the residue-to-residue error to optimizing group-to-group geodesic frame distance. By fine-tuning AF2 with our proposed new loss function, we attain a correct rate of 52.3% (DockQ > 0.23) on an evaluation set and 43.8% correct rate on a subset with low homology, with improvement over AF2 by 182% and 100% respectively.

Probabilistic Methods · Variational Inference

Kaiwen Wu, Jacob Gardner

Stochastic natural gradient variational inference (NGVI) is a popular posterior inference method with applications in various probabilistic models. Despite its wide usage, little is known about the non-asymptotic convergence rate in the *stochastic* setting. We aim to lessen this gap and provide a better understanding. For conjugate likelihoods, we prove the first $\mathcal{O}(\frac{1}{T})$ non-asymptotic convergence rate of stochastic NGVI. The complexity is no worse than stochastic gradient descent (a.k.a. black-box variational inference) and the rate likely has better constant dependency that leads to faster convergence in practice. For non-conjugate likelihoods, we show that stochastic NGVI with the canonical parameterization implicitly optimizes a non-convex objective. Thus, a global convergence rate of $\mathcal{O}(\frac{1}{T})$ is unlikely without some significant new understanding of optimizing the ELBO using natural gradients.

Deep Learning · Large Language Models

Shengqiong Wu, Hao Fei, Leigang Qu, Wei Ji, Tat-Seng Chua

While recently Multimodal Large Language Models (MM-LLMs) have made exciting strides, they mostly fall prey to the limitation of only input-side multimodal understanding, without the ability to produce content in multiple modalities. As we humans always perceive the world and communicate with people through various modalities, developing any-to-any MM-LLMs capable of accepting and delivering content in any modality becomes essential to human-level AI. To fill the gap, we present an end-to-end general-purpose any-to-any MM-LLM system, NExT-GPT. We connect an LLM with multimodal adaptors and different diffusion decoders, enabling NExT-GPT to perceive inputs and generate outputs in arbitrary combinations of text, image, video, and audio. By leveraging the existing well-trained high-performing encoders and decoders, NExT-GPT is tuned with only a small amount of parameter (1%) of certain projection layers, which not only benefits low-cost training but also facilitates convenient expansion to more potential modalities. Moreover, we introduce a modality-switching instruction tuning (MosIT) and manually curate a high-quality dataset for MosIT, based on which NExT-GPT is empowered with complex cross-modal semantic understanding and content generation. Overall, our research showcases the promising possibility of building a unified AI agent capable of modeling universal modalities, paving the way for more human-like AI research in the community.

Social Aspects · Privacy-preserving Statistics and Machine Learning

Haoqi Wu, Wenjing Fang, Yancheng Zheng, Junming Ma, Jin Tan, Lei Wang

Due to the rising privacy concerns on sensitive client data and trained models like Transformers, secure multi-party computation (MPC) techniques are employed to enable secure inference despite attendant overhead. Existing works attempt to reduce the overhead using more MPC-friendly non-linear function approximations. However, the integration of quantization widely used in plaintext inference into the MPC domain remains unclear. To bridge this gap, we propose the framework named Ditto to enable more efficient quantization-aware secure Transformer inference. Concretely, we first incorporate an MPC-friendly quantization into Transformer inference and employ a quantization-aware distillation procedure to maintain the model utility. Then, we propose novel MPC primitives to support the type conversions that are essential in quantization and implement the quantization-aware MPC execution of secure quantized inference. This approach significantly decreases both computation and communication overhead, leading to improvements in overall efficiency. We conduct extensive experiments on Bert and GPT2 models to evaluate the performance of Ditto. The results demonstrate that Ditto is about $3.14\sim 4.40\times$ faster than MPCFormer (ICLR 2023) and $1.44\sim 2.35\times$ faster than the state-of-the-art work PUMA with negligible utility degradation.

Deep Learning · Generative Models and Autoencoders

Yusong Wu, Tim Cooijmans, Kyle Kastner, Adam Roberts, Ian Simon, Alexander Scarlatos, Chris Donahue, Cassie Tarakajian, Shayegan Omidshafiei, Aaron Courville 等

Jamming requires coordination, anticipation, and collaborative creativity between musicians. Current generative models of music produce expressive output but are not able to generate in an online manner, meaning simultaneously with other musicians (human or otherwise). We propose ReaLchords, an online generative model for improvising chord accompaniment to user melody. We start with an online model pretrained by maximum likelihood, and use reinforcement learning to finetune the model for online use. The finetuning objective leverages both a novel reward model that provides feedback on both harmonic and temporal coherency between melody and chord, and a divergence term that implements a novel type of distillation from a teacher model that can see the future melody. Through quantitative experiments and listening tests, we demonstrate that the resulting model adapts well to unfamiliar input and produce fitting accompaniment. ReaLchords opens the door to live jamming, as well as simultaneous co-creation in other modalities.

Deep Learning · Sequential Models, Time series

Gerald Woo, Chenghao Liu, Akshat Kumar, Caiming Xiong, Silvio Savarese, Doyen Sahoo

Deep learning for time series forecasting has traditionally operated within a one-model-per-dataset framework, limiting its potential to leverage the game-changing impact of large pre-trained models. The concept of *universal forecasting*, emerging from pre-training on a vast collection of time series datasets, envisions a single Large Time Series Model capable of addressing diverse downstream forecasting tasks. However, constructing such a model poses unique challenges specific to time series data: (i) cross-frequency learning, (ii) accommodating an arbitrary number of variates for multivariate time series, and (iii) addressing the varying distributional properties inherent in large-scale data. To address these challenges, we present novel enhancements to the conventional time series Transformer architecture, resulting in our proposed **M**asked Enc**o**der-based Un**i**ve**r**s**a**l T**i**me Series Forecasting Transformer (**Moirai**). Trained on our newly introduced Large-scale Open Time Series Archive (LOTSA) featuring over 27B observations across nine domains, Moirai achieves competitive or superior performance as a zero-shot forecaster when compared to full-shot models. Code, data, and model weights can be found at https://github.com/SalesforceAIResearch/uni2ts.

Theory · Domain Adaptation and Transfer Learning

Steven Wilkins-Reeves, Xu Chen, Qi Ma, christine agarwal, Aude Hofleitner

Distribution shifts are ubiquitous in real-world machine learning applications, posing a challenge to the generalization of models trained on one data distribution to another. We focus on scenarios where data distributions vary across multiple segments of the entire population and only make local assumptions about the differences between training and test (deployment) distributions within each segment. We propose a two-stage multiply robust estimation method to improve model performance on each individual segment for tabular data analysis. The method involves fitting a linear combination of the based models, learned using clusters of training data from multiple segments, followed by a refinement step for each segment. Our method is designed to be implemented with commonly used off-the-shelf machine learning models. We establish theoretical guarantees on the generalization bound of the method on the test risk. With extensive experiments on synthetic and real datasets, we demonstrate that the proposed method substantially improves over existing alternatives in prediction accuracy and robustness on both regression and classification tasks. We also assess its effectiveness on a user city prediction dataset from Meta.

Deep Learning · Sequential Models, Time series

Theodor Westny, Arman Mohammadi, Daniel Jung, Erik Frisk

This paper addresses the training of Neural Ordinary Differential Equations (neural ODEs), and in particular explores the interplay between numerical integration techniques, stability regions, step size, and initialization techniques. It is shown how the choice of integration technique implicitly regularizes the learned model, and how the solver's corresponding stability region affects training and prediction performance. From this analysis, a stability-informed parameter initialization technique is introduced. The effectiveness of the initialization method is displayed across several learning benchmarks and industrial applications.

Theory · Learning Theory

Yichen Wen, Zhiquan Tan, Kaipeng Zheng, Chuanlong Xie, Weiran Huang

Continual learning requires learning incremental tasks with dynamic data distributions. So far, it has been observed that employing a combination of contrastive loss and distillation loss for training in continual learning yields strong performance. To the best of our knowledge, however, this contrastive continual learning framework lacks convincing theoretical explanations. In this work, we fill this gap by establishing theoretical performance guarantees, which reveal how the performance of the model is bounded by training losses of previous tasks in the contrastive continual learning framework. Our theoretical explanations further support the idea that pre-training can benefit continual learning. Inspired by our theoretical analysis of these guarantees, we propose a novel contrastive continual learning algorithm called CILA, which uses adaptive distillation coefficients for different tasks. These distillation coefficients are easily computed by the ratio between average distillation losses and average contrastive losses from previous tasks. Our method shows great improvement on standard benchmarks and achieves new state-of-the-art performance.

Deep Learning

Yuxiao Wen, Arthur Jacot

We describe the emergence of a Convolution Bottleneck (CBN) structure in CNNs, where the network uses its first few layers to transform the input representation into a representation that is supported only along a few frequencies and channels, before using the last few layers to map back to the outputs. We define the CBN rank, which describes the number and type of frequencies that are kept inside the bottleneck, and partially prove that the parameter norm required to represent a function $f$ scales as depth times the CBN rank $f$. We also show that the parameter norm depends at next order on the regularity of $f$. We show that any network with almost optimal parameter norm will exhibit a CBN structure in both the weights and - under the assumption that the network is stable under large learning rate - the activations, which motivates the common practice of down-sampling; and we verify that the CBN results still hold with down-sampling. Finally we use the CBN structure to interpret the functions learned by CNNs on a number of tasks.

Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Jie Wen, Shijie Deng, Waikeung Wong, Guoqing Chao, Chao Huang, Lunke Fei, Yong Xu

As a branch of clustering, multi-view clustering has received much attention in recent years. In practical applications, a common phenomenon is that partial views of some samples may be missing in the collected multi-view data, which poses a severe challenge to design the multi-view learning model and explore complementary and consistent information. Currently, most of the incomplete multi-view clustering methods only focus on exploring the information of available views while few works study the missing view recovery for incomplete multi-view learning. To this end, we propose an innovative diffusion-based missing view generation (DMVG) network. Moreover, for the scenarios with high missing rates, we further propose an incomplete multi-view data augmentation strategy to enhance the recovery quality for the missing views. Extensive experimental results show that the proposed DMVG can not only accurately predict missing views, but also further enhance the subsequent clustering performance in comparison with several state-of-the-art incomplete multi-view clustering methods.