NeurIPS 2024 论文列表

Community detection is an essential tool for unsupervised data exploration and revealing the organisational structure of networked systems. With a long history in network science, community detection typically relies on objective functions, optimised with custom-tailored search algorithms, but often without leveraging recent advances in deep learning. Recently, first works have started incorporating such objectives into loss functions for deep graph clustering and pooling. We consider the map equation, a popular information-theoretic objective function for unsupervised community detection, and express it in differentiable tensor form for optimisation through gradient descent. Our formulation turns the map equation compatible with any neural network architecture, enables end-to-end learning, incorporates node features, and chooses the optimal number of clusters automatically, all without requiring explicit regularisation. Applied to unsupervised graph clustering tasks, we achieve competitive performance against state-of-the-art deep graph clustering baselines in synthetic and real-world datasets.

While traditional federated learning (FL) typically focuses on a star topology where clients are directly connected to a central server, real-world distributed systems often exhibit hierarchical architectures. Hierarchical FL (HFL) has emerged as a promising solution to bridge this gap, leveraging aggregation points at multiple levels of the system. However, existing algorithms for HFL encounter challenges in dealing with multi-timescale model drift, i.e., model drift occurring across hierarchical levels of data heterogeneity. In this paper, we propose a multi-timescale gradient correction (MTGC) methodology to resolve this issue. Our key idea is to introduce distinct control variables to (i) correct the client gradient towards the group gradient, i.e., to reduce client model drift caused by local updates based on individual datasets, and (ii) correct the group gradient towards the global gradient, i.e., to reduce group model drift caused by FL over clients within the group. We analytically characterize the convergence behavior of MTGC under general non-convex settings, overcoming challenges associated with couplings between correction terms. We show that our convergence bound is immune to the extent of data heterogeneity, confirming the stability of the proposed algorithm against multi-level non-i.i.d. data. Through extensive experiments on various datasets and models, we validate the effectiveness of MTGC in diverse HFL settings. The code for this project is available at https://github.com/wenzhifang/MTGC.

Online experimentation with interference is a common challenge in modern applications such as e-commerce and adaptive clinical trials in medicine. For example, in online marketplaces, the revenue of a good depends on discounts applied to competing goods. Statistical inference with interference is widely studied in the offline setting, but far less is known about how to adaptively assign treatments to minimize regret. We address this gap by studying a multi-armed bandit (MAB) problem where a learner (e-commerce platform) sequentially assigns one of possible $\mathcal{A}$ actions (discounts) to $N$ units (goods) over $T$ rounds to minimize regret (maximize revenue). Unlike traditional MAB problems, the reward of each unit depends on the treatments assigned to other units, i.e., there is *interference* across the underlying network of units. With $\mathcal{A}$ actions and $N$ units, minimizing regret is combinatorially difficult since the action space grows as $\mathcal{A}^N$. To overcome this issue, we study a *sparse network interference* model, where the reward of a unit is only affected by the treatments assigned to $s$ neighboring units. We use tools from discrete Fourier analysis to develop a sparse linear representation of the unit-specific reward $r_n: [\mathcal{A}]^N \rightarrow \mathbb{R} $, and propose simple, linear regression-based algorithms to minimize regret. Importantly, our algorithms achieve provably low regret both when the learner observes the interference neighborhood for all units and when it is unknown. This significantly generalizes other works on this topic which impose strict conditions on the strength of interference on a *known* network, and also compare regret to a markedly weaker optimal action. Empirically, we corroborate our theoretical findings via numerical simulations.

Logic Synthesis (LS) aims to generate an optimized logic circuit satisfying a given functionality, which generally consists of circuit translation and optimization. It is a challenging and fundamental combinatorial optimization problem in integrated circuit design. Traditional LS approaches rely on manually designed heuristics to tackle the LS task, while machine learning recently offers a promising approach towards next-generation logic synthesis by neural circuit generation and optimization. In this paper, we first revisit the application of differentiable neural architecture search (DNAS) methods to circuit generation and found from extensive experiments that existing DNAS methods struggle to exactly generate circuits, scale poorly to large circuits, and exhibit high sensitivity to hyper-parameters. Then we provide three major insights for these challenges from extensive empirical analysis: 1) DNAS tends to overfit to too many skip-connections, consequently wasting a significant portion of the network's expressive capabilities; 2) DNAS suffers from the structure bias between the network architecture and the circuit inherent structure, leading to inefficient search; 3) the learning difficulty of different input-output examples varies significantly, leading to severely imbalanced learning. To address these challenges in a systematic way, we propose a novel regularized triangle-shaped circuit network generation framework, which leverages our key insights for completely accurate and scalable circuit generation. Furthermore, we propose an evolutionary algorithm assisted by reinforcement learning agent restarting technique for efficient and effective neural circuit optimization. Extensive experiments on four different circuit benchmarks demonstrate that our method can precisely generate circuits with up to 1200 nodes. Moreover, our synthesized circuits significantly outperform the state-of-the-art results from several competitive winners in IWLS 2022 and 2023 competitions.

Solving a polynomial system, or computing an associated Gröbner basis, has been a fundamental task in computational algebra. However, it is also known for its notorious doubly exponential time complexity in the number of variables in the worst case. This paper is the first to address the learning of Gröbner basis computation with Transformers. The training requires many pairs of a polynomial system and the associated Gröbner basis, raising two novel algebraic problems: random generation of Gröbner bases and transforming them into non-Gröbner ones, termed as backward Gröbner problem. We resolve these problems with 0-dimensional radical ideals, the ideals appearing in various applications. Further, we propose a hybrid input embedding to handle coefficient tokens with continuity bias and avoid the growth of the vocabulary set. The experiments show that our dataset generation method is a few orders of magnitude faster than a naive approach, overcoming a crucial challenge in learning to compute Gröbner bases, and Gröbner computation is learnable in a particular class.

The superior generation capabilities of Denoised Diffusion Probabilistic Models (DDPMs) have been effectively showcased across a multitude of domains. Recently, the application of DDPMs has extended to time series generation tasks, where they have significantly outperformed other deep generative models, often by a substantial margin. However, we have discovered two main challenges with these methods: 1) the inference time is excessively long; 2) there is potential for improvement in the quality of the generated time series. In this paper, we propose a method based on discrete token modeling technique called Similarity-driven Discrete Transformer (SDformer). Specifically, SDformer utilizes a similarity-driven vector quantization method for learning high-quality discrete token representations of time series, followed by a discrete Transformer for data distribution modeling at the token level. Comprehensive experiments show that our method significantly outperforms competing approaches in terms of the generated time series quality while also ensuring a short inference time. Furthermore, without requiring retraining, SDformer can be directly applied to predictive tasks and still achieve commendable results.

While several recent matrix completion methods are developed to deal with non-uniform observation probabilities across matrix entries, very few allow the missingness to depend on the mostly unobserved matrix measurements, which is generally ill-posed. We aim to tackle a subclass of these ill-posed settings, characterized by a flexible separable observation probability assumption that can depend on the matrix measurements. We propose a regularized pairwise pseudo-likelihood approach for matrix completion and prove that the proposed estimator can asymptotically recover the low-rank parameter matrix up to an identifiable equivalence class of a constant shift and scaling, at a near-optimal asymptotic convergence rate of the standard well-posed (non-informative missing) setting, while effectively mitigating the impact of informative missingness. The efficacy of our method is validated via numerical experiments, positioning it as a robust tool for matrix completion to mitigate data bias.

In this paper, we propose test-time Collaborative Lifelong Adaptation (CoLA), which is a general paradigm that can be incorporated with existing advanced TTA methods to boost the adaptation performance and efficiency in a multi-device collaborative manner. Specifically, we maintain and store a set of device-shared _domain knowledge vectors_, which accumulates the knowledge learned from all devices during their lifelong adaptation process. Based on this, CoLA conducts two collaboration strategies for devices with different computational resources and latency demands. 1) Knowledge reprogramming learning strategy jointly learns new domain-specific model parameters and a reweighting term to reprogram existing shared domain knowledge vectors, termed adaptation on _principal agents_. 2) Similarity-based knowledge aggregation strategy solely aggregates the knowledge stored in shared domain vectors according to domain similarities in an optimization-free manner, termed adaptation on _follower agents_. Experiments verify that CoLA is simple but effective, which boosts the efficiency of TTA and demonstrates remarkable superiority in collaborative, lifelong, and single-domain TTA scenarios, e.g., on follower agents, we enhance accuracy by over 30\% on ImageNet-C while maintaining nearly the same efficiency as standard inference. The source code is available at https://github.com/Cascol-Chen/COLA.

This paper investigates a novel lossy compression framework operating under logarithmic loss, designed to handle situations where the reconstruction distribution diverges from the source distribution. This framework is especially relevant for applications that require joint compression and retrieval, and in scenarios involving distributional shifts due to processing. We show that the proposed formulation extends the classical minimum entropy coupling framework by integrating a bottleneck, allowing for controlled variability in the degree of stochasticity in the coupling. We explore the decomposition of the Minimum Entropy Coupling with Bottleneck (MEC-B) into two distinct optimization problems: Entropy-Bounded Information Maximization (EBIM) for the encoder, and Minimum Entropy Coupling (MEC) for the decoder. Through extensive analysis, we provide a greedy algorithm for EBIM with guaranteed performance, and characterize the optimal solution near functional mappings, yielding significant theoretical insights into the structural complexity of this problem. Furthermore, we illustrated the practical application of MEC-B through experiments in Markov Coding Games (MCGs) under rate limits. These games simulate a communication scenario within a Markov Decision Process, where an agent must transmit a compressed message from a sender to a receiver through its actions. Our experiments highlighted the trade-offs between MDP rewards and receiver accuracy across various compression rates, showcasing the efficacy of our method compared to conventional compression baseline.

Dual-target therapeutic strategies have become a compelling approach and attracted significant attention due to various benefits, such as their potential in overcoming drug resistance in cancer therapy. Considering the tremendous success that deep generative models have achieved in structure-based drug design in recent years, we formulate dual-target drug design as a generative task and curate a novel dataset of potential target pairs based on synergistic drug combinations. We propose to design dual-target drugs with diffusion models that are trained on single-target protein-ligand complex pairs. Specifically, we align two pockets in 3D space with protein-ligand binding priors and build two complex graphs with shared ligand nodes for SE(3)-equivariant composed message passing, based on which we derive a composed drift in both 3D and categorical probability space in the generative process. Our algorithm can well transfer the knowledge gained in single-target pretraining to dual-target scenarios in a zero-shot manner. We also repurpose linker design methods as strong baselines for this task. Extensive experiments demonstrate the effectiveness of our method compared with various baselines.

Scaling has been a critical factor in improving model performance and generalization across various fields of machine learning. It involves how a model’s performance changes with increases in model size or input data, as well as how efficiently computational resources are utilized to support this growth. Despite successes in scaling other types of machine learning models, the study of scaling in Neural Network Interatomic Potentials (NNIPs) remains limited. NNIPs act as surrogate models for ab initio quantum mechanical calculations, predicting the energy and forces between atoms in molecules and materials based on atomic configurations. The dominant paradigm in this field is to incorporate numerous physical domain constraints into the model, such as symmetry constraints like rotational equivariance. We contend that these increasingly complex domain constraints inhibit the scaling ability of NNIPs, and such strategies are likely to cause model performance to plateau in the long run. In this work, we take an alternative approach and start by systematically studying NNIP scaling properties and strategies. Our findings indicate that scaling the model through attention mechanisms is both efficient and improves model expressivity. These insights motivate us to develop an NNIP architecture designed for scalability: the Efficiently Scaled Attention Interatomic Potential (EScAIP). EScAIP leverages a novel multi-head self-attention formulation within graph neural networks, applying attention at the neighbor-level representations. Implemented with highly-optimized attention GPU kernels, EScAIP achieves substantial gains in efficiency---at least 10x speed up in inference time, 5x less in memory usage---compared to existing NNIP models. EScAIP also achieves state-of-the-art performance on a wide range of datasets including catalysts (OC20 and OC22), molecules (SPICE), and materials (MPTrj). After training EScAIP, we test its ability to learn rotational equivariance by predicting forces on new, unseen atomistic systems before and after rotation. The model's force predictions exactly match the rotated forces, suggesting that it has precisely learned rotational equivariance. Finally, we emphasize that our approach should be thought of as a philosophy rather than a specific model, representing a proof-of-concept towards developing general-purpose NNIPs that achieve better expressivity through scaling, and continue to scale efficiently with increased computational resources and training data.

Self-supervised learning (SSL) has rapidly advanced in recent years, approaching the performance of its supervised counterparts through the extraction of representations from unlabeled data. However, dimensional collapse, where a few large eigenvalues dominate the eigenspace, poses a significant obstacle for SSL. When dimensional collapse occurs on features (e.g. hidden features and representations), it prevents features from representing the full information of the data; when dimensional collapse occurs on weight matrices, their filters are self-related and redundant, limiting their expressive power. Existing studies have predominantly concentrated on the dimensional collapse of representations, neglecting whether this can sufficiently prevent the dimensional collapse of the weight matrices and hidden features. To this end, we first time propose a mitigation approach employing orthogonal regularization (OR) across the encoder, targeting both convolutional and linear layers during pretraining. OR promotes orthogonality within weight matrices, thus safeguarding against the dimensional collapse of weight matrices, hidden features, and representations. Our empirical investigations demonstrate that OR significantly enhances the performance of SSL methods across diverse benchmarks, yielding consistent gains with both CNNs and Transformer-based architectures.

Fine-tuning on task-specific question-answer pairs is a predominant method for enhancing the performance of instruction-tuned large language models (LLMs) on downstream tasks. However, in certain specialized domains, such as healthcare or harmless content generation, it is nearly impossible to obtain a large volume of high-quality data that matches the downstream distribution. To improve the performance of LLMs in data-scarce domains with domain-mismatched data, we re-evaluated the Transformer architecture and discovered that not all parameter updates during fine-tuning contribute positively to downstream performance. Our analysis reveals that within the self-attention and feed-forward networks, only the fine-tuned attention parameters are particularly beneficial when the training set's distribution does not fully align with the test set. Based on this insight, we propose an effective inference-time intervention method: \uline{T}raining \uline{A}ll parameters but \uline{I}nferring with only \uline{A}ttention (TAIA). We empirically validate TAIA using two general instruction-tuning datasets and evaluate it on seven downstream tasks involving math, reasoning, and knowledge understanding across LLMs of different parameter sizes and fine-tuning techniques. Our comprehensive experiments demonstrate that TAIA achieves superior improvements compared to both the fully fine-tuned model and the base model in most scenarios, with significant performance gains. The high tolerance of TAIA to data mismatches makes it resistant to jailbreaking tuning and enhances specialized tasks using general data. Code is available in \url{https://github.com/pixas/TAIA_LLM}.

Diffusion models (DMs) have recently shown outstanding capabilities in modeling complex image distributions, making them expressive image priors for solving Bayesian inverse problems. However, most existing DM-based methods rely on approximations in the generative process to be generic to different inverse problems, leading to inaccurate sample distributions that deviate from the target posterior defined within the Bayesian framework. To harness the generative power of DMs while avoiding such approximations, we propose a Markov chain Monte Carlo algorithm that performs posterior sampling for general inverse problems by reducing it to sampling the posterior of a Gaussian denoising problem. Crucially, we leverage a general DM formulation as a unified interface that allows for rigorously solving the denoising problem with a range of state-of-the-art DMs. We demonstrate the effectiveness of the proposed method on six inverse problems (three linear and three nonlinear), including a real-world black hole imaging problem. Experimental results indicate that our proposed method offers more accurate reconstructions and posterior estimation compared to existing DM-based imaging inverse methods.

Nucleic acid-based drugs like aptamers have recently demonstrated great therapeutic potential. However, experimental platforms for aptamer screening are costly, and the scarcity of labeled data presents a challenge for supervised methods to learn protein-aptamer binding. To this end, we develop an unsupervised learning approach based on the predicted pairwise contact map between a protein and a nucleic acid and demonstrate its effectiveness in protein-aptamer binding prediction. Our model is based on FAFormer, a novel equivariant transformer architecture that seamlessly integrates frame averaging (FA) within each transformer block. This integration allows our model to infuse geometric information into node features while preserving the spatial semantics of coordinates, leading to greater expressive power than standard FA models. Our results show that FAFormer outperforms existing equivariant models in contact map prediction across three protein complex datasets, with over 10% relative improvement. Moreover, we curate five real-world protein-aptamer interaction datasets and show that the contact map predicted by FAFormer serves as a strong binding indicator for aptamer screening.

This paper uses chess, a landmark planning problem in AI, to assess transformers’ performance on a planning task where memorization is futile — even at a large scale. To this end, we release ChessBench, a large-scale benchmark dataset of 10 million chess games with legal move and value annotations (15 billion data points) provided by Stockfish 16, the state-of-the-art chess engine. We train transformers with up to 270 million parameters on ChessBench via supervised learning and perform extensive ablations to assess the impact of dataset size, model size, architecture type, and different prediction targets (state-values, action-values, and behavioral cloning). Our largest models learn to predict action-values for novel boards quite accurately, implying highly non-trivial generalization. Despite performing no explicit search, our resulting chess policy solves challenging chess puzzles and achieves a surprisingly strong Lichess blitz Elo of 2895 against humans (grandmaster level). We also compare to Leela Chess Zero and AlphaZero (trained without supervision via self-play) with and without search. We show that, although a remarkably good approximation of Stockfish’s search-based algorithm can be distilled into large-scale transformers via supervised learning, perfect distillation is still beyond reach, thus making ChessBench well-suited for future research.

We present an optimal method for encoding cluster assignments of arbitrary data sets. Our method, Random Cycle Coding (RCC), encodes data sequentially and sends assignment information as cycles of the permutation defined by the order of encoded elements. RCC does not require any training and its worst-case complexity scales quasi-linearly with the size of the largest cluster. We characterize the achievable bit rates as a function of cluster sizes and number of elements, showing RCC consistently outperforms previous methods while requiring less compute and memory resources. Experiments show RCC can save up to $2$ bytes per element when applied to vector databases, and removes the need for assigning integer ids to identify vectors, translating to savings of up to $70\%$ in vector database systems for similarity search applications.

Multimodal Sentiment Analysis (MSA) is an important research area that aims to understand and recognize human sentiment through multiple modalities. The complementary information provided by multimodal fusion promotes better sentiment analysis compared to utilizing only a single modality. Nevertheless, in real-world applications, many unavoidable factors may lead to situations of uncertain modality missing, thus hindering the effectiveness of multimodal modeling and degrading the model’s performance. To this end, we propose a Hierarchical Representation Learning Framework (HRLF) for the MSA task under uncertain missing modalities. Specifically, we propose a fine-grained representation factorization module that sufficiently extracts valuable sentiment information by factorizing modality into sentiment-relevant and modality-specific representations through crossmodal translation and sentiment semantic reconstruction. Moreover, a hierarchical mutual information maximization mechanism is introduced to incrementally maximize the mutual information between multi-scale representations to align and reconstruct the high-level semantics in the representations. Ultimately, we propose a hierarchical adversarial learning mechanism that further aligns and adapts the latent distribution of sentiment-relevant representations to produce robust joint multimodal representations. Comprehensive experiments on three datasets demonstrate that HRLF significantly improves MSA performance under uncertain modality missing cases.

In our study, we explore methods for detecting unwanted content lurking in visual datasets. We provide a theoretical analysis demonstrating that a model capable of successfully partitioning visual data can be obtained using only textual data. Based on the analysis, we propose Hassle-Free Textual Training (HFTT), a streamlined method capable of acquiring detectors for unwanted visual content, using only textual data in conjunction with pre-trained vision-language models. HFTT features an innovative objective function that significantly reduces the necessity for human involvement in data annotation. Furthermore, HFTT employs a clever textual data synthesis method, effectively emulating the integration of unknown visual data distribution into the training process at no extra cost. The unique characteristics of HFTT extend its utility beyond traditional out-of-distribution detection, making it applicable to tasks that address more abstract concepts. We complement our analyses with experiments in hateful image detection and out-of-distribution detection. Our codes are available at https://github.com/HFTT-anonymous/HFTT.