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Deep Learning · Graph Neural Networks

Snir Hordan, Tal Amir, Nadav Dym

The $k$-Weisfeiler-Leman ($k$-WL) graph isomorphism test hierarchy is a common method for assessing the expressive power of graph neural networks (GNNs). Recently, GNNs whose expressive power is equivalent to the $2$-WL test were proven to be universal on weighted graphs which encode $3\mathrm{D}$ point cloud data, yet this result is limited to invariant continuous functions on point clouds. In this paper, we extend this result in three ways: Firstly, we show that PPGN can simulate $2$-WL uniformly on all point clouds with low complexity. Secondly, we show that $2$-WL tests can be extended to point clouds which include both positions and velocities, a scenario often encountered in applications. Finally, we provide a general framework for proving equivariant universality and leverage it to prove that a simple modification of this invariant PPGN architecture can be used to obtain a universal equivariant architecture that can approximate all continuous equivariant functions uniformly. Building on our results, we develop our WeLNet architecture, which sets new state-of-the-art results on the N-Body dynamics task and the GEOM-QM9 molecular conformation generation task.

Deep Learning · Everything Else

Ram Dyuthi Sristi, Ofir Lindenbaum, Shira Lifshitz, Maria Lavzin, Jackie Schiller, Gal Mishne, Hadas Benisty

Feature selection is a crucial tool in machine learning and is widely applied across various scientific disciplines. Traditional supervised methods generally identify a universal set of informative features for the entire population. However, feature relevance often varies with context, while the context itself may not directly affect the outcome variable. Here, we propose a novel architecture for contextual feature selection where the subset of selected features is conditioned on the value of *context variables*. Our new approach, Conditional Stochastic Gates (c-STG), models the importance of features using conditional Bernoulli variables whose parameters are predicted based on contextual variables. We introduce a hypernetwork that maps context variables to feature selection parameters to learn the context-dependent gates along with a prediction model. We further present a theoretical analysis of our model, indicating that it can improve performance and flexibility over population-level methods in complex feature selection settings. Finally, we conduct an extensive benchmark using simulated and real-world datasets across multiple domains demonstrating that c-STG can lead to improved feature selection capabilities while enhancing prediction accuracy and interpretability.

Probabilistic Methods

Kirill Neklyudov, Rob Brekelmans, Alexander Tong, Lazar Atanackovic, qiang liu, Alireza Makhzani

The dynamical formulation of the optimal transport can be extended through various choices of the underlying geometry (*kinetic energy*), and the regularization of density paths (*potential energy*). These combinations yield different variational problems (*Lagrangians*), encompassing many variations of the optimal transport problem such as the Schrödinger bridge, unbalanced optimal transport, and optimal transport with physical constraints, among others. In general, the optimal density path is unknown, and solving these variational problems can be computationally challenging. We propose a novel deep learning based framework approaching all of these problems from a unified perspective. Leveraging the dual formulation of the Lagrangians, our method does not require simulating or backpropagating through the trajectories of the learned dynamics, and does not need access to optimal couplings. We showcase the versatility of the proposed framework by outperforming previous approaches for the single-cell trajectory inference, where incorporating prior knowledge into the dynamics is crucial for correct predictions.

Stephen Zhao, Rob Brekelmans, Alireza Makhzani, Roger Grosse

Numerous capability and safety techniques of Large Language Models (LLMs), including RLHF, automated red-teaming, prompt engineering, and infilling, can be cast as sampling from an unnormalized target distribution defined by a given reward or potential function over the full sequence. In this work, we leverage the rich toolkit of Sequential Monte Carlo (SMC) for these probabilistic inference problems. In particular, we use learned twist functions to estimate the expected future value of the potential at each timestep, which enables us to focus inference-time computation on promising partial sequences. We propose a novel contrastive method for learning the twist functions, and establish connections with the rich literature of soft reinforcement learning. As a complementary application of our twisted SMC framework, we present methods for evaluating the accuracy of language model inference techniques using novel bidirectional SMC bounds on the log partition function. These bounds can be used to estimate the KL divergence between the inference and target distributions in both directions. We apply our inference evaluation techniques to show that twisted SMC is effective for sampling undesirable outputs from a pretrained model (a useful component of harmlessness training and automated red-teaming), generating reviews with varied sentiment, and performing infilling tasks.

Applications · Computer Vision

Raviteja Vemulapalli, Hadi Pouransari, Fartash Faghri, Sachin Mehta, Mehrdad Farajtabar, Mohammad Rastegari, Oncel Tuzel

Vision Foundation Models (VFMs) pretrained on massive datasets exhibit impressive performance on various downstream tasks, especially with limited labeled target data. However, due to their high inference compute cost, these models cannot be deployed for many real-world applications. Motivated by this, we ask the following important question, "How can we leverage the knowledge from a large VFM to train a small task-specific model for a new target task with limited labeled training data?", and propose a simple task-oriented knowledge transfer approach as a highly effective solution to this problem. Our experimental results on five target tasks show that the proposed approach outperforms task-agnostic VFM distillation, web-scale CLIP pretraining, supervised ImageNet pretraining, and self-supervised DINO pretraining by up to 11.6%, 22.1%, 13.7%, and 29.8%, respectively. Furthermore, the proposed approach also demonstrates up to 9x, 4x and 15x reduction in pretraining compute cost when compared to task-agnostic VFM distillation, ImageNet pretraining and DINO pretraining, respectively, while outperforming them. We also show that the dataset used for transferring knowledge has a significant effect on the final target task performance, and introduce a retrieval-augmented knowledge transfer strategy that uses web-scale image retrieval to curate effective transfer sets.

Theory · Learning Theory

Ingvar Ziemann, Stephen Tu, George J. Pappas, Nikolai Matni

In this work, we study statistical learning with dependent data and square loss in a hypothesis class with tail decay in Orlicz space: $\mathscr{F}\subset L_{\Psi_p}$. Our inquiry is motivated by the search for a sharp noise interaction term, or variance proxy, in learning with dependent (e.g. $\beta$-mixing) data. Typical non-asymptotic results exhibit variance proxies that are deflated *multiplicatively* in the mixing time of the underlying covariates process. We show that whenever the topologies of $L^2$ and $\Psi_p$ are comparable on our hypothesis class $\mathscr{F}$, the empirical risk minimizer achieves a rate that only depends on the complexity of the class and second order statistics in its leading term. We refer to this as a *near mixing-free rate*, since direct dependence on mixing is relegated to an additive higher order term. Our approach, reliant on mixed tail generic chaining, allows us to obtain sharp, instance-optimal rates. Examples that satisfy our framework include for instance sub-Gaussian linear regression and bounded smoothness classes.

Applications · Computer Vision

Zixiang Zhao, Lilun Deng, Haowen Bai, Yukun Cui, Zhipeng Zhang, Yulun Zhang, Haotong Qin, Dongdong Chen, Jiangshe Zhang, Peng Wang 等

Image fusion integrates essential information from multiple images into a single composite, enhancing structures, textures, and refining imperfections. Existing methods predominantly focus on pixel-level and semantic visual features for recognition, but often overlook the deeper text-level semantic information beyond vision. Therefore, we introduce a novel fusion paradigm named image Fusion via vIsion-Language Model (FILM), for the first time, utilizing explicit textual information from source images to guide the fusion process. Specifically, FILM generates semantic prompts from images and inputs them into ChatGPT for comprehensive textual descriptions. These descriptions are fused within the textual domain and guide the visual information fusion, enhancing feature extraction and contextual understanding, directed by textual semantic information via cross-attention. FILM has shown promising results in four image fusion tasks: infrared-visible, medical, multi-exposure, and multi-focus image fusion. We also propose a vision-language dataset containing ChatGPT-generated paragraph descriptions for the eight image fusion datasets across four fusion tasks, facilitating future research in vision-language model-based image fusion. Code and dataset are available at https://github.com/Zhaozixiang1228/IF-FILM.

Social Aspects · Trustworthy Machine Learning

Ryan Liu, Theodore R Sumers, Ishita Dasgupta, Thomas Griffiths

In day-to-day communication, people often approximate the truth --- for example, rounding the time or omitting details --- in order to be maximally helpful to the listener. How do large language models (LLMs) handle such nuanced trade-offs? To address this question, we use psychological models and experiments designed to characterize human behavior to analyze LLMs. We test a range of LLMs and explore how optimization for human preferences or inference-time reasoning affects these trade-offs. We find that reinforcement learning from human feedback improves both honesty and helpfulness, while chain-of-thought prompting skews LLMs towards helpfulness over honesty. Finally, GPT-4 Turbo demonstrates human-like response patterns including sensitivity to the conversational framing and listener's decision context. Our findings reveal the conversational values internalized by LLMs and suggest that even these abstract values can, to a degree, be steered by zero-shot prompting.

Reinforcement Learning

Hyungho Na, IL CHUL MOON

In cooperative multi-agent reinforcement learning (MARL), agents collaborate to achieve common goals, such as defeating enemies and scoring a goal. However, learning goal-reaching paths toward such a semantic goal takes a considerable amount of time in complex tasks and the trained model often fails to find such paths. To address this, we present LAtent Goal-guided Multi-Agent reinforcement learning (LAGMA), which generates a goal-reaching trajectory in latent space and provides a latent goal-guided incentive to transitions toward this reference trajectory. LAGMA consists of three major components: (a) quantized latent space constructed via a modified VQ-VAE for efficient sample utilization, (b) goal-reaching trajectory generation via extended VQ codebook, and (c) latent goal-guided intrinsic reward generation to encourage transitions towards the sampled goal-reaching path. The proposed method is evaluated by StarCraft II with both dense and sparse reward settings and Google Research Football. Empirical results show further performance improvement over state-of-the-art baselines.

Reinforcement Learning

Vivienne Wang, Tinghuai Wang, wenyan yang, Joni-kristian Kamarainen, Joni Pajarinen

In goal-conditioned hierarchical reinforcement learning (HRL), a high-level policy specifies a subgoal for the low-level policy to reach. Effective HRL hinges on a suitable subgoal representation function, abstracting state space into latent subgoal space and inducing varied low-level behaviors. Existing methods adopt a subgoal representation that provides a deterministic mapping from state space to latent subgoal space. Instead, this paper utilizes Gaussian Processes (GPs) for the first probabilistic subgoal representation. Our method employs a GP prior on the latent subgoal space to learn a posterior distribution over the subgoal representation functions while exploiting the long-range correlation in the state space through learnable kernels. This enables an adaptive memory that integrates long-range subgoal information from prior planning steps allowing to cope with stochastic uncertainties. Furthermore, we propose a novel learning objective to facilitate the simultaneous learning of probabilistic subgoal representations and policies within a unified framework. In experiments, our approach outperforms state-of-the-art baselines in standard benchmarks but also in environments with stochastic elements and under diverse reward conditions. Additionally, our model shows promising capabilities in transferring low-level policies across different tasks.

Social Aspects · Fairness, Equity, Justice and Safety

Isabela Albuquerque, Jessica Schrouff, David Warde-Farley, Taylan Cemgil, Sven Gowal, Olivia Wiles

The ability to properly benchmark model performance in the face of spurious correlations is important to both build better predictors and increase confidence that models are operating as intended. We demonstrate that characterizing (as opposed to simply quantifying) model mistakes across subgroups is pivotal to properly reflect model biases, which are ignored by standard metrics such as worst-group accuracy or accuracy gap. Inspired by the hypothesis testing framework, we introduce SkewSize, a principled and flexible metric that captures bias from mistakes in a model's predictions. It can be used in multi-class settings or generalised to the open vocabulary setting of generative models. SkewSize is an aggregation of the effect size of the interaction between two categorical variables: the spurious variable representing the bias attribute the model's prediction. We demonstrate the utility of SkewSize in multiple settings including: standard vision models trained on synthetic data, vision models trained on ImageNet, and large scale vision-and-language models from the BLIP-2 family. In each case, the proposed SkewSize is able to highlight biases not captured by other metrics, while also providing insights on the impact of recently proposed techniques, such as instruction tuning.

Deep Learning · Large Language Models

Hongye Jin, Xiaotian Han, Jingfeng Yang, Zhimeng Jiang, Zirui Liu, Chia-Yuan Chang, Huiyuan Chen, Xia Hu

It is well known that LLMs cannot generalize well to long contexts whose lengths are larger than the training sequence length. This poses challenges when employing LLMs for processing long input sequences during inference. In this work, we argue that LLMs themselves have inherent capabilities to handles s long contexts without fine-tuning. To achieve this goal, we propose SelfExtend to extend the context window of LLMs by constructing bi-level attention information: the grouped attention and the neighbor attention. The grouped attention captures the dependencies among tokens that are far apart, while neighbor attention captures dependencies among adjacent tokens within a specified range. The two-level attentions are computed based on the original model's self-attention mechanism during inference. With minor code modification, our SelfExtend can effortlessly extend existing LLMs' context window without any fine-tuning. We conduct comprehensive experiments on multiple benchmarks and the results show that our SelfExtend can effectively extend existing LLMs' context window length.

Reinforcement Learning

Younghyo Park, Gabriel Margolis, Pulkit Agrawal

Many roboticists dream of presenting a robot with a task in the evening and returning the next morning to find the robot capable of solving the task. What is preventing us from achieving this? Sim-to-real reinforcement learning (RL) has achieved impressive performance on challenging robotics tasks, but requires substantial human effort to set up the task in a way that is amenable to RL. It's our position that algorithmic improvements in policy optimization and other ideas should be guided towards resolving the primary bottleneck of shaping the training environment, i.e., designing observations, actions, rewards and simulation dynamics. Most practitioners don't tune the RL algorithm, but other environment parameters to obtain a desirable controller. We posit that scaling RL to diverse robotic tasks will only be achieved if the community focuses on automating environment shaping procedures.

Social Aspects · Trustworthy Machine Learning

Weijie Tu, Weijian Deng, Dylan Campbell, Stephen Gould, Tom Gedeon

Vision-Language Models (VLMs) have emerged as the dominant approach for zero-shot recognition, adept at handling diverse scenarios and significant distribution changes. However, their deployment in risk-sensitive areas requires a deeper understanding of their uncertainty estimation capabilities, a relatively uncharted area. In this study, we explore the calibration properties of VLMs across different architectures, datasets, and training strategies. In particular, we analyze the uncertainty estimation performance of VLMs when calibrated in one domain, label set or hierarchy level, and tested in a different one. Our findings reveal that while VLMs are not inherently calibrated for uncertainty, temperature scaling significantly and consistently improves calibration, even across shifts in distribution and changes in label set. Moreover, VLMs can be calibrated with a very small set of examples. Through detailed experimentation, we highlight the potential applications and importance of our insights, aiming for more reliable and effective use of VLMs in critical, real-world scenarios.

Social Aspects · Trustworthy Machine Learning

Ruicheng Xian, Qiaobo Li, Gautam Kamath, Han Zhao

This paper describes a differentially private post-processing algorithm for learning fair regressors satisfying statistical parity, addressing privacy concerns of machine learning models trained on sensitive data, as well as fairness concerns of their potential to propagate historical biases. Our algorithm can be applied to post-process any given regressor to improve fairness by remapping its outputs. It consists of three steps: first, the output distributions are estimated privately via histogram density estimation and the Laplace mechanism, then their Wasserstein barycenter is computed, and the optimal transports to the barycenter are used for post-processing to satisfy fairness. We analyze the sample complexity of our algorithm and provide fairness guarantee, revealing a trade-off between the statistical bias and variance induced from the choice of the number of bins in the histogram, in which using less bins always favors fairness at the expense of error.

Social Aspects · Privacy-preserving Statistics and Machine Learning

Florian Tramer, Gautam Kamath, Nicholas Carlini

The performance of differentially private machine learning can be boosted significantly by leveraging the transfer learning capabilities of non-private models pretrained on large *public* datasets. We critically review this approach. We primarily question whether the use of large Web-scraped datasets *should* be viewed as differential-privacy-preserving. We further scrutinize whether existing machine learning benchmarks are appropriate for measuring the ability of pretrained models to generalize to sensitive domains. Finally, we observe that reliance on large pretrained models may lose *other* forms of privacy, requiring data to be outsourced to a more compute-powerful third party.

Reinforcement Learning · Function Approximation

Yudan Wang, Yue Wang, Yi Zhou, Shaofeng Zou

Actor-critic (AC) is a powerful method for learning an optimal policy in reinforcement learning, where the critic uses algorithms, e.g., temporal difference (TD) learning with function approximation, to evaluate the current policy and the actor updates the policy along an approximate gradient direction using information from the critic. This paper provides the *tightest* non-asymptotic convergence bounds for both the AC and natural AC (NAC) algorithms. Specifically, existing studies show that AC converges to an $\epsilon+\varepsilon_{\text{critic}}$ neighborhood of stationary points with the best known sample complexity of $\mathcal{O}(\epsilon^{-2})$ (up to a log factor), and NAC converges to an $\epsilon+\varepsilon_{\text{critic}}+\sqrt{\varepsilon_{\text{actor}}}$ neighborhood of the global optimum with the best known sample complexity of $\mathcal{O}(\epsilon^{-3})$, where $\varepsilon_{\text{critic}}$ is the approximation error of the critic and $\varepsilon_{\text{actor}}$ is the approximation error induced by the insufficient expressive power of the parameterized policy class. This paper analyzes the convergence of both AC and NAC algorithms with compatible function approximation. Our analysis eliminates the term $\varepsilon_{\text{critic}}$ from the error bounds while still achieving the best known sample complexities. Moreover, we focus on the challenging single-loop setting with a single Markovian sample trajectory. Our major technical novelty lies in analyzing the stochastic bias due to policy-dependent and time-varying compatible function approximation in the critic, and handling the non-ergodicity of the MDP due to the single Markovian sample trajectory. Numerical results are also provided in the appendix.

Deep Learning · Large Language Models

Weijia Xu, Andrzej Banburski-Fahey, Nebojsa Jojic

We introduce Reprompting, an iterative sampling algorithm that automatically learns the Chain-of-Thought (CoT) recipes for a given task without human intervention. Through Gibbs sampling, Reprompting infers the CoT recipes that work consistently well for a set of training samples by iteratively sampling new recipes using previously sampled recipes as parent prompts to solve other training problems. We conduct extensive experiments on 20 challenging reasoning tasks. Results show that Reprompting outperforms human-written CoT prompts substantially by +9.4 points on average. It also achieves consistently better performance than the state-of-the-art prompt optimization and decoding algorithms.

Deep Learning

Yuanbang Liang, Jing Wu, Yu-Kun Lai, Yipeng Qin

Despite impressive results, deep generative models require massive datasets for training, and as dataset size increases, effective evaluation metrics like precision and recall (P&R) become computationally infeasible on commodity hardware. In this paper, we address this challenge by proposing efficient P&R (eP&R) metrics that give almost identical results as the original P&R but with much lower computational costs. Specifically, we identify two redundancies in the original P&R: i) redundancy in ratio computation and ii) redundancy in manifold inside/outside identification. We find both can be effectively removed via hubness-aware sampling, which extracts representative elements from synthetic/real image samples based on their hubness values, i.e., the number of times a sample becomes a k-nearest neighbor to others in the feature space. Thanks to the insensitivity of hubness-aware sampling to exact k-nearest neighbor (k-NN) results, we further improve the efficiency of our eP&R metrics by using approximate k-NN methods. Extensive experiments show that our eP&R matches the original P&R but is far more efficient in time and space. Our code is available at: https://github.com/Byronliang8/Hubness_Precision_Recall

Social Aspects · Accountability, Transparency and Interpretability

Francesco Paissan, Mirco Ravanelli, Cem Subakan

Despite the impressive performance of deep learning models across diverse tasks, their complexity poses challenges for interpretation. This challenge is particularly evident for audio signals, where conveying interpretations becomes inherently difficult. To address this issue, we introduce Listenable Maps for Audio Classifiers (L-MAC), a posthoc interpretation method that generates faithful and listenable interpretations. L-MAC utilizes a decoder on top of a pretrained classifier to generate binary masks that highlight relevant portions of the input audio. We train the decoder with a loss function that maximizes the confidence of the classifier decision on the masked-in portion of the audio while minimizing the probability of model output for the masked-out portion. Quantitative evaluations on both in-domain and out-of-domain data demonstrate that L-MAC consistently produces more faithful interpretations than several gradient and masking-based methodologies. Furthermore, a user study confirms that, on average, users prefer the interpretations generated by the proposed technique.