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Deep Learning · Generative Models and Autoencoders

Valerii Iakovlev, Harri Lähdesmäki

Spatiotemporal dynamics models are fundamental for various domains, from heat propagation in materials to oceanic and atmospheric flows. However, currently available neural network-based spatiotemporal modeling approaches fall short when faced with data that is collected randomly over time and space, as is often the case with sensor networks in real-world applications like crowdsourced earthquake detection or pollution monitoring. In response, we developed a new method that can effectively learn spatiotemporal dynamics from such point process observations. Our model integrates techniques from neural differential equations, neural point processes, implicit neural representations and amortized variational inference to model both the dynamics of the system and the probabilistic locations and timings of observations. It outperforms existing methods on challenging spatiotemporal datasets by offering substantial improvements in predictive accuracy and computational efficiency, making it a useful tool for modeling and understanding complex dynamical systems observed under realistic, unconstrained conditions.

Applications · Physics

Youn-Yeol Yu, Jeongwhan Choi, Jaehyeon Park, Kookjin Lee, Noseong Park

Recently, data-driven simulators based on graph neural networks have gained attention in modeling physical systems on unstructured meshes. However, they struggle with long-range dependencies in fluid flows, particularly in refined mesh regions. This challenge, known as the 'over-squashing' problem, hinders information propagation. While existing graph rewiring methods address this issue to some extent, they only consider graph topology, overlooking the underlying physical phenomena. We propose Physics-Informed Ollivier--Ricci Flow (PIORF), a novel rewiring method that combines physical correlations with graph topology. PIORF uses Ollivier--Ricci curvature (ORC) to identify bottleneck regions and connects these areas with nodes in high-velocity gradient nodes, enabling long-range interactions and mitigating over-squashing. Our approach is computationally efficient in rewiring edges and can scale to larger simulations. Experimental results on 3 fluid dynamics benchmark datasets show that PIORF consistently outperforms baseline models and existing rewiring methods, achieving up to 26.2\% improvement.

Deep Learning · Large Language Models

Sunny Duan, Mikail Khona, Abhiram Iyer, Rylan Schaeffer, Ila Fiete

Frontier AI systems are making transformative impacts across society, but such benefits are not without costs: models trained on web-scale datasets containing personal and private data raise profound concerns about data privacy and security. Language models are trained on extensive corpora including potentially sensitive or proprietary information, and the risk of data leakage, where the model response reveals pieces of such information, remains inadequately understood. Prior work has investigated that sequence complexity and the number of repetitions are the primary drivers of memorization. In this work, we examine the most vulnerable class of data: highly complex sequences that are presented only once during training. These sequences often contain the most sensitive information and pose considerable risk if memorized. By analyzing the progression of memorization for these sequences throughout training, we uncover a striking observation: many memorized sequences persist in the model's memory, exhibiting resistance to catastrophic forgetting even after just one encounter. Surprisingly, these sequences may not appear memorized immediately after their first exposure but can later be “uncovered” during training, even in the absence of subsequent exposures - a phenomenon we call "latent memorization." Latent memorization presents a serious challenge for data privacy, as sequences that seem hidden at the final checkpoint of a model may still be easily recoverable. We demonstrate how these hidden sequences can be revealed through random weight perturbations, and we introduce a diagnostic test based on cross-entropy loss to accurately identify latent memorized sequences.

Theory · Probabilistic Methods

Majid Daliri, Juliana Freire, Danrong Li, Christopher Musco

We revisit the well-studied problem of approximating a matrix product, $\bv{A}^T\bv{B}$, based on small space sketches $\mathcal{S}(\bv{A})$ and $\mathcal{S}(\bv{B})$ of $\bv{A} \in \R^{n \times d}$ and $\bv{B}\in \R^{n \times m}$. We are interested in the setting where the sketches must be computed independently of each other, except for the use of a shared random seed. We prove that, when $\bv{A}$ and $\bv{B}$ are sparse, methods based on \emph{coordinated random sampling} can outperform classical linear sketching approaches, like Johnson-Lindenstrauss Projection or CountSketch. For example, to obtain Frobenius norm error $\epsilon\|\bv{A}\|_F\|\bv{B}\|_F$, coordinated sampling requires sketches of size $O(s/\epsilon^2)$ when $\bv{A}$ and $\bv{B}$ have at most $s \leq d,m$ non-zeros per row. In contrast, linear sketching leads to sketches of size $O(d/\epsilon^2)$ and $O(m/\epsilon^2)$ for $\bv{A}$ and $\bv{B}$. We empirically evaluate our approach on two applications: 1) distributed linear regression in databases, a problem motivated by tasks like dataset discovery and augmentation, and 2) approximating attention matrices in transformer-based language models. In both cases, our sampling algorithms yield an order of magnitude improvement over linear sketching.

Applications · Computer Vision

Antoine Schnepf, Karim Kassab, Jean-Yves Franceschi, Laurent Caraffa, Flavian Vasile, Jeremie Mary, Andrew Comport, Valerie Gouet-Brunet

While pre-trained image autoencoders are increasingly utilized in computer vision, the application of inverse graphics in 2D latent spaces has been under-explored. Yet, besides reducing the training and rendering complexity, applying inverse graphics in the latent space enables a valuable interoperability with other latent-based 2D methods. The major challenge is that inverse graphics cannot be directly applied to such image latent spaces because they lack an underlying 3D geometry. In this paper, we propose an Inverse Graphics Autoencoder (IG-AE) that specifically addresses this issue. To this end, we regularize an image autoencoder with 3D-geometry by aligning its latent space with jointly trained latent 3D scenes. We utilize the trained IG-AE to bring NeRFs to the latent space with a latent NeRF training pipeline, which we implement in an open-source extension of the Nerfstudio framework, thereby unlocking latent scene learning for its supported methods. We experimentally confirm that Latent NeRFs trained with IG-AE present an improved quality compared to a standard autoencoder, all while exhibiting training and rendering accelerations with respect to NeRFs trained in the image space. Our project page can be found at https://ig-ae.github.io .

Social Aspects · Accountability, Transparency and Interpretability

Giang Nguyen, Valerie Chen, Mohammad Reza Taesiri, Anh Nguyen

Nearest neighbors (NN) are traditionally used to compute final decisions, e.g., in Support Vector Machines or k-NN classifiers, and to provide users with explanations for the model's decision. In this paper, we show a novel utility of nearest neighbors: To improve predictions of a frozen, pretrained image classifier C. We leverage an image comparator S that (1) compares the input image with NN images from the top-K most probable classes given by C; and (2) uses scores from S to weight the confidence scores of C to refine predictions. Our method consistently improves fine-grained image classification accuracy on CUB-200, Cars-196, and Dogs-120. Also, a human study finds that showing users our probable-class nearest neighbors (PCNN) reduces over-reliance on AI, thus improving their decision accuracy over prior work which only shows only the most-probable (top-1) class examples.

Deep Learning · Large Language Models

Xiaoran Liu, Ruixiao Li, Zhigeng Liu, Qipeng Guo, Yuerong Song, Kai Lv, Hang Yan, Linlin Li, Qun Liu, Xipeng Qiu

The long-context capability of the Large Language Models (LLM) has made significant breakthroughs, but \textit{the maximum supported context length in length extrapolation} remains a critical bottleneck limiting their practical applications. The constraint of context length in LLMs arises from the self-attention mechanism, which cannot effectively and efficiently capture the semantic relationships within infinitely long contexts via the limited pre-trained positional information and attention scope. In this work, we propose \textbf{ReAttention}, a training-free approach enabling LLM based on the self-attention mechanism to support an infinite context with a finite attention scope under sufficient memory resources. ReAttention performs the position-agnostic top-$k$ attention before the ordinary position-aware self-attention, freeing LLMs from the length extrapolation issue. We validate the performance of ReAttention on the LongBench, L-Eval, and InfiniteBench and demonstrate that it is on par with traditional methods. Furthermore, we also apply ReAttention on mainstream LLMs, including LLaMA3.1-8B and Mistral-v0.3-7B, enabling them to support context lengths of at least 1M and even expanding the context length of LLaMA3.2-3B-chat by 128$\times$ to 4M without any further training in Needle-In-A-Haystack tests. We also improve the efficiency of ReAttention with Triton and achieve an efficient extrapolation without additional overhead. The code is available at \url{https://github.com/OpenMOSS/ReAttention}.

Optimization · Non-Convex

Yan Yang, Bin Gao, Ya-xiang Yuan

Bilevel optimization, with broad applications in machine learning, has an intricate hierarchical structure. Gradient-based methods have emerged as a common approach to large-scale bilevel problems. However, the computation of the hyper-gradient, which involves a Hessian inverse vector product, confines the efficiency and is regarded as a bottleneck. To circumvent the inverse, we construct a sequence of low-dimensional approximate Krylov subspaces with the aid of the Lanczos process. As a result, the constructed subspace is able to dynamically and incrementally approximate the Hessian inverse vector product with less effort and thus leads to a favorable estimate of the hyper-gradient. Moreover, we propose a provable subspace-based framework for bilevel problems where one central step is to solve a small-size tridiagonal linear system. To the best of our knowledge, this is the first time that subspace techniques are incorporated into bilevel optimization. This successful trial not only enjoys $\mathcal{O}(\epsilon^{-1})$ convergence rate but also demonstrates efficiency in a synthetic problem and two deep learning tasks.

Deep Learning · Large Language Models

Amirkeivan Mohtashami, Matteo Pagliardini, Martin Jaggi

Scaling language models to larger and deeper sizes has led to significant boosts in performance. Even though the size of these models limits their application in compute-constrained environments, the race to continually develop ever larger and deeper foundational models is underway. At the same time---regardless of the model size---task-specific techniques continue to play a pivotal role in achieving optimal downstream performance. One of these techniques, called Chain-of-Thought (CoT), is particularly interesting since, as we point out in this work, it resembles employing a deeper transformer through re-applying the model multiple times. However, a key subtlety in computing the attention of past tokens differentiates CoT from simply applying the model several times. Based on this insight, we propose CoTFormer, a novel architecture which closely mimics CoT at the token level, allowing us to obtain significantly improved accuracies close to much larger models. While applying CoT introduces additional computation costs, we compensate for it by leveraging CoTFormer's special compatibility with token-wise variable depth. Through a compute adaptive model---which automatically allocates the compute to tokens that need it most---we show that it is possible to reduce the computation cost significantly without any reduction in accuracy, and with further compute cost reductions possible while maintaining a competitive accuracy.

Deep Learning · Large Language Models

Jonathan Light, Min Cai, Weiqin Chen, Guanzhi Wang, Xiusi Chen, Wei Cheng, Yisong Yue, Ziniu Hu

Traditional reinforcement learning and planning require a lot of data and training to develop effective strategies. On the other hand, large language models (LLMs) can generalize well and perform tasks without prior training but struggle with complex planning and decision-making. We introduce **STRATEGIST**, a new approach that combines the strengths of both methods. It uses LLMs to generate and update high-level strategies in text form, while a Monte Carlo Tree Search (MCTS) algorithm refines and executes them. STRATEGIST is a general framework that optimizes strategies through self-play simulations without requiring any training data. We test STRATEGIST in competitive, multi-turn games with partial information, such as **Game of Pure Strategy (GOPS)** and **The Resistance: Avalon**, a multi-agent hidden-identity discussion game. Our results show that STRATEGIST-based agents outperform traditional reinforcement learning models, other LLM-based methods, and existing LLM agents while achieving performance levels comparable to human players.

Applications · Neuroscience, Cognitive Science

Geeling Chau, Christopher Wang, Sabera Talukder, Vighnesh Subramaniam, Saraswati Soedarmadji, Yisong Yue, Boris Katz, Andrei Barbu

We present a self-supervised framework that learns population-level codes for arbitrary ensembles of neural recordings at scale. We address key challenges in scaling models with neural time-series data, namely, sparse and variable electrode distribution across subjects and datasets. The Population Transformer (PopT) stacks on top of pretrained temporal embeddings and enhances downstream decoding by enabling learned aggregation of multiple spatially-sparse data channels. The pretrained PopT lowers the amount of data required for downstream decoding experiments, while increasing accuracy, even on held-out subjects and tasks. Compared to end-to-end methods, this approach is computationally lightweight, while achieving similar or better decoding performance. We further show how our framework is generalizable to multiple time-series embeddings and neural data modalities. Beyond decoding, we interpret the pretrained and fine-tuned PopT models to show how they can be used to extract neuroscience insights from large amounts of data. We release our code as well as a pretrained PopT to enable off-the-shelf improvements in multi-channel intracranial data decoding and interpretability. Code is available at https://github.com/czlwang/PopulationTransformer.

Applications · Neuroscience, Cognitive Science

Geeling Chau, Christopher Wang, Sabera Talukder, Vighnesh Subramaniam, Saraswati Soedarmadji, Yisong Yue, Boris Katz, Andrei Barbu

We present a self-supervised framework that learns population-level codes for arbitrary ensembles of neural recordings at scale. We address key challenges in scaling models with neural time-series data, namely, sparse and variable electrode distribution across subjects and datasets. The Population Transformer (PopT) stacks on top of pretrained temporal embeddings and enhances downstream decoding by enabling learned aggregation of multiple spatially-sparse data channels. The pretrained PopT lowers the amount of data required for downstream decoding experiments, while increasing accuracy, even on held-out subjects and tasks. Compared to end-to-end methods, this approach is computationally lightweight, while achieving similar or better decoding performance. We further show how our framework is generalizable to multiple time-series embeddings and neural data modalities. Beyond decoding, we interpret the pretrained and fine-tuned PopT models to show how they can be used to extract neuroscience insights from large amounts of data. We release our code as well as a pretrained PopT to enable off-the-shelf improvements in multi-channel intracranial data decoding and interpretability. Code is available at https://github.com/czlwang/PopulationTransformer.

Luca Scofano, Alessio Sampieri, Tommaso Campari, Valentino Sacco, Indro Spinelli, Lamberto Ballan, Fabio Galasso

The success of collaboration between humans and robots in shared environments relies on the robot's real-time adaptation to human motion. Specifically, in Social Navigation, the agent should be close enough to assist but ready to back up to let the human move freely, avoiding collisions. Human trajectories emerge as crucial cues in Social Navigation, but they are partially observable from the robot's egocentric view and computationally complex to process.We present the first Social Dynamics Adaptation model (SDA) based on the robot's state-action history to infer the social dynamics. We propose a two-stage Reinforcement Learning framework: the first learns to encode the human trajectories into social dynamics and learns a motion policy conditioned on this encoded information, the current status, and the previous action. Here, the trajectories are fully visible, i.e., assumed as privileged information. In the second stage, the trained policy operates without direct access to trajectories. Instead, the model infers the social dynamics solely from the history of previous actions and statuses in real-time.Tested on the novel Habitat 3.0 platform, SDA sets a novel state-of-the-art (SotA) performance in finding and following humans. The code can be found at https://github.com/L-Scofano/SDA.

Deep Learning · Large Language Models

Zehan Qi, Xiao Liu, Iat Long Iong, Hanyu Lai, Xueqiao Sun, Jiadai Sun, Xinyue Yang, Yu Yang, Shuntian Yao, Wei Xu 等

Large language models (LLMs) have shown remarkable potential as autonomous agents, particularly in web-based tasks. However, existing LLM web agents face significant limitations: high-performing agents rely on expensive proprietary LLM APIs, while open LLMs lack the necessary decision-making capabilities. This paper introduces WebRL, a novel self-evolving online curriculum reinforcement learning framework designed to train high-performance web agents using open LLMs. Our approach addresses key challenges in this domain, including the scarcity of training tasks, sparse feedback signals, and policy distribution drift in online learning. WebRL incorporates a self-evolving curriculum that generates new tasks from unsuccessful attempts, a robust outcome-supervised reward model (ORM), and adaptive reinforcement learning strategies to ensure consistent improvement. We apply WebRL to transform Llama-3.1 models into proficient web agents, achieving remarkable results on the WebArena-Lite benchmark. Our Llama-3.1-8B agent improves from an initial 4.8\% success rate to 42.4\%, while the Llama-3.1-70B agent achieves a 47.3\% success rate across five diverse websites. These results surpass the performance of GPT-4-Turbo (17.6\%) by over 160\% relatively and significantly outperform previous state-of-the-art web agents trained on open LLMs (AutoWebGLM, 18.2\%). Our findings demonstrate WebRL's effectiveness in bridging the gap between open and proprietary LLM-based web agents, paving the way for more accessible and powerful autonomous web interaction systems.

Reinforcement Learning · Multi-agent

Arjun V Sudhakar, Hadi Nekoei, Mathieu Reymond, Miao Liu, Janarthanan Rajendran, Sarath Chandar

Traditional multi-agent reinforcement learning (MARL) systems can develop cooperative strategies through repeated interactions. However, these systems are unable to perform well on any other setting than the one they have been trained on, and struggle to successfully cooperate with unfamiliar collaborators. This is particularly visible in the Hanabi benchmark, a popular 2-to-5 player cooperative card-game which requires complex reasoning and precise assistance to other agents. Current MARL agents for Hanabi can only learn one specific game-setting (e.g., 2-player games), and play with the same algorithmic agents. This is in stark contrast to humans, who can quickly adjust their strategies to work with unfamiliar partners or situations. In this paper, we introduce Recurrent Replay Relevance Distributed DQN (R3D2), a generalist agent for Hanabi, designed to overcome these limitations. We reformulate the task using text, as language has been shown to improve transfer. We then propose a distributed MARL algorithm that copes with the resulting dynamic observation- and action-space. In doing so, our agent is the first that can play all game settings concurrently, and extend strategies learned from one setting to other ones. As a consequence, our agent also demonstrates the ability to collaborate with different algorithmic agents ---agents that are themselves unable to do so.

Theory · Learning Theory

Runzhi Tian, Yongyi Mao

In this paper, we present a novel stability analysis of adversarial training and prove generalization upper bounds in terms of an expansiveness property of adversarial perturbations used during training and used for evaluation. These expansiveness parameters appear not only govern the vanishing rate of the generalization error but also govern its scaling constant. Our proof techniques do not rely on artificial assumptions of the adversarial loss, as are typically used in previous works. Our bound attributes the robust overfitting in PGD-based adversarial training to the sign function used in the PGD attack, resulting in a bad expansiveness parameter. The peculiar choice of sign function in the PGD attack appears to impact adversarial training both in terms of (inner) optimization and in terms of generalization, as shown in this work. This aspect has been largely overlooked to date. Going beyond the sign-function based PGD attacks, we further show that poor expansiveness properties exist in a wide family of PGD-like iterative attack algorithms, which may highlight an intrinsic difficulty in adversarial training.

Deep Learning · Graph Neural Networks

Jinwoo Kim, Olga Zaghen, Ayhan Suleymanzade, Youngmin Ryou, Seunghoon Hong

We revisit a simple model class for machine learning on graphs, where a random walk on a graph produces a machine-readable record, and this record is processed by a deep neural network to directly make vertex-level or graph-level predictions. We call these stochastic machines random walk neural networks (RWNNs), and through principled analysis, show that we can design them to be isomorphism invariant while capable of universal approximation of graph functions in probability. A useful finding is that almost any kind of record of random walks guarantees probabilistic invariance as long as the vertices are anonymized. This enables us, for example, to record random walks in plain text and adopt a language model to read these text records to solve graph tasks. We further establish a parallelism to message passing neural networks using tools from Markov chain theory, and show that over-smoothing in message passing is alleviated by construction in RWNNs, while over-squashing manifests as probabilistic under-reaching. We empirically demonstrate RWNNs on a range of problems, verifying our theoretical analysis and demonstrating the use of language models for separating strongly regular graphs where 3-WL test fails, and transductive classification on arXiv citation network. Code is available at https://github.com/jw9730/random-walk.

Optimization · Optimization and Learning under Uncertainty

Guang Zhao, Byung-Jun Yoon, Gilchan Park, Shantenu Jha, Shinjae Yoo, Xiaoning Qian

Natural language prompt optimization, or prompt engineering, has emerged as a powerful technique to unlock the potential of Large Language Models (LLMs) for various tasks. While existing methods primarily focus on maximizing a single task-specific performance metric for LLM outputs, real-world applications often require considering trade-offs between multiple objectives. In this work, we address this limitation by proposing an effective technique for multi-objective prompt optimization for LLMs. Specifically, we propose **ParetoPrompt**, a reinforcement learning~(RL) method that leverages dominance relationships between prompts to derive a policy model for prompts optimization using preference-based loss functions. By leveraging multi-objective dominance relationships, ParetoPrompt enables efficient exploration of the entire Pareto front without the need for a predefined scalarization of multiple objectives. Our experimental results show that ParetoPrompt consistently outperforms existing algorithms that use specific objective values. ParetoPrompt also yields robust performances when the objective metrics differ between training and testing.

Yunlu Yan, Chun-Mei Feng, Wangmeng Zuo, Salman Khan, Lei Zhu, Yong Liu

Non-Independent and Identically Distributed (Non-IID) training data significantly challenge federated learning (FL), impairing the performance of the global model in distributed frameworks. Inspired by the superior performance and generalizability of language-driven representation learning in centralized settings, we explore its potential to enhance FL for handling non-IID data. In specific, this paper introduces FedGLCL, a novel language-driven FL framework for image-text learning that uniquely integrates global language and local image features through contrastive learning, offering a new approach to tackle non-IID data in FL. FedGLCL redefines FL by avoiding separate local training models for each client. Instead, it uses contrastive learning to harmonize local image features with global textual data, enabling uniform feature learning across different local models. The utilization of a pre-trained text encoder in FedGLCL serves a dual purpose: it not only reduces the variance in local feature representations within FL by providing a stable and rich language context but also aids in mitigating overfitting, particularly to majority classes, by leveraging broad linguistic knowledge. Extensive experiments show that FedGLCL significantly outperforms state-of-the-art FL algorithms across different non-IID scenarios.

Theory · Learning Theory

Nikolaos Tsilivis, Gal Vardi, Julia Kempe

We study the implicit bias of the family of steepest descent algorithms with infinitesimal learning rate, including gradient descent, sign gradient descent and coordinate descent, in deep homogeneous neural networks. We prove that an algorithm-dependent geometric margin increases during training and characterize the late-stage bias of the algorithms. In particular, we define a generalized notion of stationarity for optimization problems and show that the algorithms progressively reduce a (generalized) Bregman divergence, which quantifies proximity to such stationary points of a margin-maximization problem. We then experimentally zoom into the trajectories of neural networks optimized with various steepest descent algorithms, highlighting connections to the implicit bias of Adam.