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Applications · Computer Vision

Jiale Zhang, Yulun Zhang, Jinjin Gu, Jiahua Dong, Linghe Kong, Xiaokang Yang

In this paper, we present a hybrid X-shaped vision Transformer, named Xformer, which performs notably on image denoising tasks. We explore strengthening the global representation of tokens from different scopes. In detail, we adopt two types of Transformer blocks. The spatial-wise Transformer block performs fine-grained local patches interactions across tokens defined by spatial dimension. The channel-wise Transformer block performs direct global context interactions across tokens defined by channel dimension. Based on the concurrent network structure, we design two branches to conduct these two interaction fashions. Within each branch, we employ an encoder-decoder architecture to capture multi-scale features. Besides, we propose the Bidirectional Connection Unit (BCU) to couple the learned representations from these two branches while providing enhanced information fusion. The joint designs make our Xformer powerful to conduct global information modeling in both spatial and channel dimensions. Extensive experiments show that Xformer, under the comparable model complexity, achieves state-of-the-art performance on the synthetic and real-world image denoising tasks. We also provide code and models at https://github.com/gladzhang/Xformer.

Reinforcement Learning · Deep RL

Guozheng Ma, Lu Li, Sen Zhang, Zixuan Liu, Zhen Wang, Yixin Chen, Li Shen, Xueqian Wang, Dacheng Tao

Plasticity, the ability of a neural network to evolve with new data, is crucial for high-performance and sample-efficient visual reinforcement learning (VRL). Although methods like resetting and regularization can potentially mitigate plasticity loss, the influences of various components within the VRL framework on the agent's plasticity are still poorly understood. In this work, we conduct a systematic empirical exploration focusing on three primary underexplored facets and derive the following insightful conclusions: (1) data augmentation is essential in maintaining plasticity; (2) the critic's plasticity loss serves as the principal bottleneck impeding efficient training; and (3) without timely intervention to recover critic's plasticity in the early stages, its loss becomes catastrophic. These insights suggest a novel strategy to address the high replay ratio (RR) dilemma, where exacerbated plasticity loss hinders the potential improvements of sample efficiency brought by increased reuse frequency. Rather than setting a static RR for the entire training process, we propose Adaptive RR, which dynamically adjusts the RR based on the critic’s plasticity level. Extensive evaluations indicate that Adaptive RR not only avoids catastrophic plasticity loss in the early stages but also benefits from more frequent reuse in later phases, resulting in superior sample efficiency.

Reinforcement Learning · Multi-agent

Yat Long (Richie) Lo, Biswa Sengupta, Jakob Foerster, Mikhail Noukhovitch

Communication is a powerful tool for coordination in multi-agent RL. But inducing an effective, common language is a difficult challenge, particularly in the decentralized setting. In this work, we introduce an alternative perspective where communicative messages sent between agents are considered as different incomplete views of the environment state. By examining the relationship between messages sent and received, we propose to learn to communicate using contrastive learning to maximize the mutual information between messages of a given trajectory. In communication-essential environments, our method outperforms previous work in both performance and learning speed. Using qualitative metrics and representation probing, we show that our method induces more symmetric communication and captures global state information from the environment. Overall, we show the power of contrastive learning and the importance of leveraging messages as encodings for effective communication.

Deep Learning · Everything Else

Yusuke Sekikawa, Shingo Yashima

Wide networks usually yield better accuracy than their narrower counterpart at the expense of the massive $\texttt{mult}$ cost.To break this tradeoff, we advocate a novel concept of $\textit{Structured Activation Sparsification}$, dubbed SAS, which boosts accuracy without increasing computation by utilizing the projected sparsity in activation maps with a specific structure. Concretely, the projected sparse activation is allowed to have N nonzero value among M consecutive activations.Owing to the local structure in sparsity, the wide $\texttt{matmul}$ between a dense weight and the sparse activation is executed as an equivalent narrow $\texttt{matmul}$ between a dense weight and dense activation, which is compatible with NVIDIA's $\textit{SparseTensorCore}$ developed for the N:M structured sparse weight.In extensive experiments, we demonstrate that increasing sparsity monotonically improves accuracy (up to 7% on CIFAR10) without increasing the $\texttt{mult}$ count.Furthermore, we show that structured sparsification of $\textit{activation}$ scales better than that of $\textit{weight}$ given the same computational budget.

Applications · Time Series

Jiecheng Lu, Xu Han, Shihao Yang

Long-term time series forecasting (LTSF) is important for various domains but is confronted by challenges in handling the complex temporal-contextual relationships. As multivariate input models underperforming some recent univariate counterparts, we posit that the issue lies in the inefficiency of existing multivariate LTSF Transformers to model series-wise relationships: the characteristic differences between series are often captured incorrectly. To address this, we introduce ARM: a multivariate temporal-contextual adaptive learning method, which is an enhanced architecture specifically designed for multivariate LTSF modelling. ARM employs Adaptive Univariate Effect Learning (**A**UEL), Random Dropping (**R**D) training strategy, and Multi-kernel Local Smoothing (**M**KLS), to better handle individual series temporal patterns and correctly learn inter-series dependencies. ARM demonstrates superior performance on multiple benchmarks without significantly increasing computational costs compared to vanilla Transformer, thereby advancing the state-of-the-art in LTSF. ARM is also generally applicable to other LTSF architecture beyond vanilla Transformer.

Reinforcement Learning · Batch/Offline

Prajjwal Bhargava, Rohan Chitnis, Alborz Geramifard, Shagun Sodhani, Amy Zhang

Offline reinforcement learning (RL) allows agents to learn effective, return-maximizing policies from a static dataset. Three popular algorithms for offline RL are Conservative Q-Learning (CQL), Behavior Cloning (BC), and Decision Transformer (DT), from the class of Q-Learning, Imitation Learning, and Sequence Modeling respectively. A key open question is: which algorithm is preferred under what conditions? We study this question empirically by exploring the performance of these algorithms across the commonly used D4RL and Robomimic benchmarks. We design targeted experiments to understand their behavior concerning data suboptimality, task complexity, and stochasticity. Our key findings are: (1) DT requires more data than CQL to learn competitive policies but is more robust; (2) DT is a substantially better choice than both CQL and BC in sparse-reward and low-quality data settings; (3) DT and BC are preferable as task horizon increases, or when data is obtained from human demonstrators; and (4) CQL excels in situations characterized by the combination of high stochasticity and low data quality. We also investigate architectural choices and scaling trends for DT on \textsc{atari} and D4RL and make design/scaling recommendations. We find that scaling the amount of data for DT by 5x gives a 2.5x average score improvement on Atari.

Deep Learning · Large Language Models

Zhijing Jin, Jiarui Liu, Zhiheng LYU, spencer poff, Mrinmaya Sachan, Rada Mihalcea, Mona Diab, Bernhard Schoelkopf

Causal inference is one of the hallmarks of human intelligence. While the field of CausalNLP has attracted much interest in the recent years, existing causal inference datasets in NLP primarily rely on discovering causality from empirical knowledge (e.g., commonsense knowledge). In this work, we propose the first benchmark dataset to test the pure causal inference skills of large language models (LLMs). Specifically, we formulate a novel task Corr2Cause, which takes a set of correlational statements and determines the causal relationship between the variables. We curate a large-scale dataset of more than 200K samples, on which we evaluate seventeen existing LLMs. Through our experiments, we identify a key shortcoming of LLMs in terms of their causal inference skills, and show that these models achieve almost close to random performance on the task. This shortcoming is somewhat mitigated when we try to re-purpose LLMs for this skill via finetuning, but we find that these models still fail to generalize – they can only perform causal inference in in-distribution settings when variable names and textual expressions used in the queries are similar to those in the training set, but fail in out-of-distribution settings generated by perturbing these queries. Corr2Cause is a challenging task for LLMs, and can be helpful in guiding future research on improving LLMs’ pure reasoning skills and generalizability. Our data is at https://huggingface.co/datasets/causalnlp/corr2cause. Our code is at https://github.com/causalNLP/corr2cause.

Reinforcement Learning · Deep RL

Zifan Wu, Bo Tang, Qian Lin, Chao Yu, Shangqin Mao, Qianlong Xie, Xingxing Wang, Dong Wang

Primal-dual safe RL methods commonly perform iterations between the primal update of the policy and the dual update of the Lagrange Multiplier. Such a training paradigm is highly susceptible to the error in cumulative cost estimation since this estimation serves as the key bond connecting the primal and dual update processes. We show that this problem causes significant underestimation of cost when using off-policy methods, leading to the failure to satisfy the safety constraint. To address this issue, we propose conservative policy optimization, which learns a policy in a constraint-satisfying area by considering the uncertainty in cost estimation. This improves constraint satisfaction but also potentially hinders reward maximization. We then introduce local policy convexification to help eliminate such suboptimality by gradually reducing the estimation uncertainty. We provide theoretical interpretations of the joint coupling effect of these two ingredients and further verify them by extensive experiments. Results on benchmark tasks show that our method not only achieves an asymptotic performance comparable to state-of-the-art on-policy methods while using much fewer samples, but also significantly reduces constraint violation during training. Our code is available at https://github.com/ZifanWu/CAL.

Applications · Computer Vision

Junoh Lee, Hyunjun Jung, Jinhwi Park, Inhwan Bae, Hae-Gon Jeon

Estimating neural radiance fields (NeRFs) is able to generate novel views of a scene from known imagery. Recent approaches have afforded dramatic progress on small bounded regions of the scene. For an unbounded scene where cameras point in any direction and contents exist at any distance, certain mapping functions are used to represent it within a bounded space, yet they either work in object-centric scenes or focus on objects close to the camera. The goal of this paper is to understand how to design a proper mapping function that considers per-scene optimization, which remains unexplored. We first present a geometric understanding of existing mapping functions that express the relation between the bounded and unbounded scenes. Here, we exploit a stereographic projection method to explain failures of the mapping functions, where input ray samples are too sparse to account for scene geometry in unbounded regions. To overcome the failures, we propose a novel mapping function based on a $p$-norm distance, allowing to adaptively sample the rays by adjusting the $p$-value according to scene geometry, even in unbounded regions. To take the advantage of our mapping function, we also introduce a new ray parameterization to properly allocate ray samples in the geometry of unbounded regions. Through the incorporation of both the novel mapping function and the ray parameterization within existing NeRF frameworks, our method achieves state-of-the-art novel view synthesis results on a variety of challenging datasets.

Deep Learning

Zhipeng Xie, Yahe Li

The information bottleneck principle provides an information-theoretic method for learning a good representation as a trade-off between conciseness and predictive ability, which can reduce information redundancy, eliminate irrelevant and superfluous features, and thus enhance the in-domain generalizability. However, in low-resource or out-of-domain scenarios where the assumption of i.i.d does not necessarily hold true, superfluous (or redundant) relevant features may be supplemental to the mainline features of the model, and be beneficial in making prediction for test dataset with distribution shift. Therefore, instead of squeezing the input information by information bottleneck, we propose to keep as much relevant information as possible in use for making predictions. A three-stage supervised learning framework is designed and implemented to jointly learn the mainline and supplemental features, relieving supplemental features from the suppression of mainline features. Extensive experiments have shown that the learned representations of our method have good in-domain and out-of-domain generalization abilities, especially in low-resource cases.

Miscellaneous Aspects of Machine Learning · Causality

Xiuchuan Li, Kun Zhang, Tongliang Liu

Traditional causal discovery approaches typically assume the absence of latent variables, a simplification that often does not align with real-world situations. Recently, there has been a surge of causal discovery methods that explicitly consider latent variables. While some works aim to reveal causal relations between observed variables in the presence of latent variables, others seek to identify latent variables and recover the causal structure over them. The latter typically entail strong distributional and graphical assumptions, such as the non-Gaussianity, purity, and two-pure-children assumption. In this paper, we endeavor to recover the whole causal structure involving both latent and observed variables under milder assumptions. We formulate two cases, one allows entirely arbitrary distribution and requires only one pure child per latent variable, and the other requires no pure child and imposes the non-Gaussianity requirement on only a subset of variables, and they both avoid the purity assumption. We prove the identifiability of linear latent variable models in both cases, and our constructive proof leads to theoretically sound and computationally efficient algorithms.

Deep Learning · Large Language Models

Evan Hernandez, Arnab Sen Sharma, Tal Haklay, Kevin Meng, Martin Wattenberg, Jacob Andreas, Yonatan Belinkov, David Bau

Much of the knowledge encoded in transformer language models (LMs) may be expressed in terms of relations: relations between words and their synonyms, entities and their attributes, etc. We show that, for a subset of relations, this computation is well-approximated by a single linear transformation on the subject representation. Linear relation representations may be obtained by constructing a first-order approximation to the LM from a single prompt, and they exist for a variety of factual, commonsense, and linguistic relations. However, we also identify many cases in which LM predictions capture relational knowledge accurately, but this knowledge is not linearly encoded in their representations. Our results thus reveal a simple, interpretable, but heterogeneously deployed knowledge representation strategy in transformer LMs.

Reinforcement Learning · Multi-agent

Ziyi Chen, Yi Zhou, Heng Huang

Constrained cooperative multi-agent reinforcement learning (MARL) is an emerging learning framework that has been widely applied to manage multi-agent systems, and many primal-dual type algorithms have been developed for it. However, the convergence of primal-dual algorithms crucially relies on strong duality -- a condition that has not been formally proved in constrained cooperative MARL. In this work, we prove that strong duality fails to hold in constrained cooperative MARL, by revealing a nonconvex quadratic type constraint on the occupation measure induced by the product policy. Consequently, our reanalysis of the primal-dual algorithm shows that its convergence rate is hindered by the nonzero duality gap. Then, we propose a decentralized primal approach for constrained cooperative MARL to avoid the duality gap, and our analysis shows that its convergence is hindered by another gap induced by the advantage functions. Moreover, we compare these two types of algorithms via concrete examples, and show that neither of them always outperforms the other one. Our study reveals that constrained cooperative MARL is generally a challenging and highly nonconvex problem, and its fundamental structure is very different from that of single-agent constrained RL.

Deep Learning · Robustness

Hsi-Ai Tsao, Lei Hsiung, Pin-Yu Chen, Sijia Liu, Tsung-Yi Ho

Visual prompting (VP) is an emerging parameter-efficient fine-tuning approach to adapting pre-trained vision models to solve various downstream image-classification tasks. However, there has hitherto been little systematic study of the design space of VP and no clear benchmark for evaluating its performance. To bridge this gap, we propose AutoVP, an end-to-end expandable framework for automating VP design choices, along with 12 downstream image-classification tasks that can serve as a holistic VP-performance benchmark. Our design space covers 1) the joint optimization of the prompts; 2) the selection of pre-trained models, including image classifiers and text-image encoders; and 3) model output mapping strategies, including nonparametric and trainable label mapping. Our extensive experimental results show that AutoVP outperforms the best-known current VP methods by a substantial margin, having up to 6.7% improvement in accuracy; and attains a maximum performance increase of 27.5% compared to linear-probing (LP) baseline. AutoVP thus makes a two-fold contribution: serving both as an efficient tool for hyperparameter tuning on VP design choices, and as a comprehensive benchmark that can reasonably be expected to accelerate VP’s development. The source code is available at https://github.com/IBM/AutoVP.

Applications · Chemistry and Drug Discovery

Arian Jamasb, Alex Morehead, Chaitanya Joshi, Zuobai Zhang, Kieran Didi, Simon Mathis, Charles Harris, Jian Tang, Jianlin Cheng, Pietro Lio 等

We introduce ProteinWorkshop, a comprehensive benchmark suite for representation learning on protein structures with Geometric Graph Neural Networks. We consider large-scale pre-training and downstream tasks on both experimental and predicted structures to enable the systematic evaluation of the quality of the learned structural representation and their usefulness in capturing functional relationships for downstream tasks. We find that: (1) large-scale pretraining on AlphaFold structures and auxiliary tasks consistently improve the performance of both rotation-invariant and equivariant GNNs, and (2) more expressive equivariant GNNs benefit from pretraining to a greater extent compared to invariant models.We aim to establish a common ground for the machine learning and computational biology communities to rigorously compare and advance protein structure representation learning. Our open-source codebase reduces the barrier to entry for working with large protein structure datasets by providing: (1) storage-efficient dataloaders for large-scale structural databases including AlphaFoldDB and ESM Atlas, as well as (2) utilities for constructing new tasks from the entire PDB. ProteinWorkshop is available at: github.com/a-r-j/ProteinWorkshop.

Applications · Physics

Tailin Wu, Takashi Maruyama, Long Wei, Tao Zhang, Yilun Du, Gianluca Iaccarino, Jure Leskovec

Inverse design, where we seek to design input variables in order to optimize an underlying objective function, is an important problem that arises across fields such as mechanical engineering to aerospace engineering. Inverse design is typically formulated as an optimization problem, with recent works leveraging optimization across learned dynamics models. However, as models are optimized they tend to fall into adversarial modes, preventing effective sampling. We illustrate that by instead optimizing over the learned energy function captured by the diffusion model, we can avoid such adversarial examples and significantly improve design performance. We further illustrate how such a design system is compositional, enabling us to combine multiple different diffusion models representing subcomponents of our desired system to design systems with every specified component. In an N-body interaction task and a challenging 2D multi-airfoil design task, we demonstrate that by composing the learned diffusion model at test time, our method allows us to design initial states and boundary shapes that are more complex than those in the training data. Our method generalizes to more objects for N-body dataset and discovers formation flying to minimize drag in the multi-airfoil design task. Project website and code can be found at https://github.com/AI4Science-WestlakeU/cindm.

Optimization · Large Scale, Parallel and Distributed

Ruqi Bai, Saurabh Bagchi, David Inouye

While prior federated learning (FL) methods mainly consider client heterogeneity, we focus on the *Federated Domain Generalization (DG)* task, which introduces train-test heterogeneity in the FL context. Existing evaluations in this field are limited in terms of the scale of the clients and dataset diversity. Thus, we propose a Federated DG benchmark that aim to test the limits of current methods with high client heterogeneity, large numbers of clients, and diverse datasets. Towards this objective, we introduce a novel data partition method that allows us to distribute any domain dataset among few or many clients while controlling client heterogeneity. We then introduce and apply our methodology to evaluate 14 DG methods, which include centralized DG methods adapted to the FL context, FL methods that handle client heterogeneity, and methods designed specifically for Federated DG on 7 datasets. Our results suggest that, despite some progress, significant performance gaps remain in Federated DG, especially when evaluating with a large number of clients, high client heterogeneity, or more realistic datasets. Furthermore, our extendable benchmark code will be publicly released to aid in benchmarking future Federated DG approaches.

Applications

Qianqian Dong, Zhiying Huang, Qiao Tian, Chen Xu, Tom Ko, yunlong zhao, Siyuan Feng, Tang Li, Kexin Wang, Xuxin Cheng 等

With the huge success of GPT models in natural language processing, there is a growing interest in applying language modeling approaches to speech tasks.Currently, the dominant architecture in speech-to-speech translation (S2ST) remains the encoder-decoder paradigm, creating a need to investigate the impact of language modeling approaches in this area. In this study, we introduce PolyVoice, a language model-based framework designed for S2ST systems. Our framework comprises three decoder-only language models: a translation language model, a duration language model, and a speech synthesis language model. These language models employ different types of prompts to extract learned information effectively. By utilizing unsupervised semantic units, our framework can transfer semantic information across these models, making it applicable even to unwritten languages. We evaluate our system on Chinese $\rightarrow$ English and English $\rightarrow$ Spanish language pairs. Experimental results demonstrate that \method outperforms the state-of-the-art encoder-decoder model, producing voice-cloned speech with high translation and audio quality.Speech samples are available at https://polyvoice.github.io.

Deep Learning · Graph Neural Networks

Yinan Huang, William Lu, Joshua Robinson, Yu Yang, Muhan Zhang, Stefanie Jegelka, Pan Li

Designing effective positional encodings for graphs is key to building powerful graph transformers and enhancing message-passing graph neural networks. Although widespread, using Laplacian eigenvectors as positional encodings faces two fundamental challenges: (1) *Non-uniqueness*: there are many different eigendecompositions of the same Laplacian, and (2) *Instability*: small perturbations to the Laplacian could result in completely different eigenspaces, leading to unpredictable changes in positional encoding. Despite many attempts to address non-uniqueness, most methods overlook stability, leading to poor generalization on unseen graph structures. We identify the cause of instability to be the use of "hard partition'' of eigenspaces. Hence, we introduce Stable and Expressive Positional Encodings (SPE), an architecture for processing eigenvectors that uses eigenvalues to ``softly partition'' eigenspaces. SPE is the first architecture that is (1) provably stable, and (2) universally expressive for basis invariant functions whilst respecting all symmetries of eigenvectors. Besides guaranteed stability, we prove that SPE is at least as expressive as existing methods, and highly capable of counting graph structures. Finally, we evaluate the effectiveness of our method on molecular property prediction, and out-of-distribution generalization tasks, finding improved generalization compared to existing positional encoding methods. Our code is availableat https://github.com/Graph-COM/SPE.

Junjie Oscar Yin, Yingheng Wang, Volodymyr Kuleshov, Christopher De Sa, Jiahao Dong

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