论文检索

Social Aspects

Hanshen Xiao, Zhen Yang, Edward Suh

This paper studies a range of AI/ML trust concepts, including memorization, data poisoning, and copyright, which can be modeled as constraints on the influence of data on a (trained) model, characterized by the outcome difference from a processing function (training algorithm). In this realm, we show that provable trust guarantees can be efficiently provided through a new framework termed Data-Specific Indistinguishability (DSI) to select trust-preserving randomization tightly aligning with targeted outcome differences, as a relaxation of the classic Input-Independent Indistinguishability (III). We establish both the theoretical and algorithmic foundations of DSI with the optimal multivariate Gaussian mechanism. We further show its applications to develop trustworthy deep learning with black-box optimizers. The experimental results on memorization mitigation, backdoor defense, and copyright protection show both the efficiency and effectiveness of the DSI noise mechanism.

Deep Learning · Robustness

Utkarsh Singhal, Ryan Feng, Stella Yu, Atul Prakash

Real-world visual perception requires invariance to diverse transformations, yet current methods rely heavily on specialized architectures or training on predefined augmentations, limiting generalization. We propose FoCal, a test-time, data-driven framework that achieves robust perception by leveraging internet-scale visual priors from foundation models. By generating and optimizing candidate transformations toward visually typical, "canonical" views, FoCal enhances robustness without retraining or architectural changes. Experiments demonstrate improved robustness of CLIP and SAM across challenging transformations, including 2D/3D rotations, illumination shifts (contrast and color), and day-night variations. We also highlight potential applications in active vision. Our approach challenges the assumption that transform-specific training is necessary, instead offering a scalable path to invariance. Our code is available at: https://github.com/sutkarsh/focal.

General Machine Learning

Yuanjie Shi, Hooman Shahrokhi, Xuesong Jia, Xiongzhi Chen, Jana Doppa, Yan Yan

Conformal prediction (CP) is a promising uncertainty quantification framework which works as a wrapper around a black-box classifier to construct prediction sets (i.e., subset of candidate classes) with provable guarantees. However, standard calibration methods for CP tend to produce large prediction sets which makes them less useful in practice. This paper considers the problem of integrating conformal principles into the training process of deep classifiers to directly minimize the size of prediction sets. We formulate conformal training as a bilevel optimization problem and propose the {\em Direct Prediction Set Minimization (DPSM)} algorithm to solve it. The key insight behind DPSM is to minimize a measure of the prediction set size (upper level) that is conditioned on the learned quantile of conformity scores (lower level). We analyze that DPSM has a learning bound of $O(1/\sqrt{n})$ (with $n$ training samples),while prior conformal training methods based on stochastic approximation for the quantile has a bound of $\Omega(1/s)$ (with batch size $s$ and typically $s \ll \sqrt{n}$).Experiments on various benchmark datasets and deep models show that DPSM significantly outperforms the best prior conformal training baseline with $20.46\\%\downarrow$ in the prediction set size and validates our theory.

Theory · Deep Learning

Sho Sonoda, Yuka Hashimoto, Isao Ishikawa, Masahiro Ikeda

We present a constructive universal approximation theorem for learning machines equipped with joint-group-equivariant feature maps, called the joint-equivariant machines, based on the group representation theory. ``Constructive'' here indicates that the distribution of parameters is given in a closed-form expression known as the ridgelet transform. Joint-group-equivariance encompasses a broad class of feature maps that generalize classical group-equivariance. Particularly, fully-connected networks are *not* group-equivariant *but* are joint-group-equivariant. Our main theorem also unifies the universal approximation theorems for both shallow and deep networks. Until this study, the universality of deep networks has been shown in a different manner from the universality of shallow networks, but our results discuss them on common ground. Now we can understand the approximation schemes of various learning machines in a unified manner. As applications, we show the constructive universal approximation properties of four examples: depth-$n$ joint-equivariant machine, depth-$n$ fully-connected network, depth-$n$ group-convolutional network, and a new depth-$2$ network with quadratic forms whose universality has not been known.

Deep Learning · Generative Models and Autoencoders

Yingying Deng, Xiangyu He, Changwang Mei, Peisong Wang, Fan Tang

Though Rectified Flows (ReFlows) with distillation offer a promising way for fast sampling, its fast inversion transforms images back to structured noise for recovery and following editing remains unsolved. This paper introduces FireFlow, an embarrassingly simple yet effective zero-shot approach that inherits the startling capacity of ReFlow-based models (such as FLUX) in generation while extending its capabilities to accurate inversion and editing in **8** steps. We first demonstrate that a carefully designed numerical solver is pivotal for ReFlow inversion, enabling accurate inversion and reconstruction with the precision of a second-order solver while maintaining the practical efficiency of a first-order Euler method. This solver achieves a $3\times$ runtime speedup compared to state-of-the-art ReFlow inversion and editing techniques while delivering smaller reconstruction errors and superior editing results in a training-free mode. The code is available at [this-URL](https://github.com/HolmesShuan/FireFlow-Fast-Inversion-of-Rectified-Flow-for-Image-Semantic-Editing).

Deep Learning · Generative Models and Autoencoders

Hohyun Kim, Seunggeun Lee, Min-hwan Oh

Generative Flow Networks (GFlowNets) offer a powerful framework for sampling graphs in proportion to their rewards. However, existing approaches suffer from systematic biases due to inaccuracies in state transition probability computations. These biases, rooted in the inherent symmetries of graphs, impact both atom-based and fragment-based generation schemes. To address this challenge, we introduce Symmetry-Aware GFlowNets (SA-GFN), a method that incorporates symmetry corrections into the learning process through reward scaling. By integrating bias correction directly into the reward structure, SA-GFN eliminates the need for explicit state transition computations. Empirical results show that SA-GFN enables unbiased sampling while enhancing diversity and consistently generating high-reward graphs that closely match the target distribution.

Deep Learning · Graph Neural Networks

Yassine Abbahaddou, Fragkiskos Malliaros, Johannes Lutzeyer, Amine Aboussalah, Michalis Vazirgiannis

Graph Neural Networks (GNNs) have shown great promise in tasks like node and graph classification, but they often struggle to generalize, particularly to unseen or out-of-distribution (OOD) data. These challenges are exacerbated when training data is limited in size or diversity. To address these issues, we introduce a theoretical framework using Rademacher complexity to compute a regret bound on the generalization error and then characterize the effect of data augmentation. This framework informs the design of GRATIN, an efficient graph data augmentation algorithm leveraging the capability of Gaussian Mixture Models (GMMs) to approximate any distribution. Our approach not only outperforms existing augmentation techniques in terms of generalization but also offers improved time complexity, making it highly suitable for real-world applications.

Deep Learning · Large Language Models

Heng Dong, Kefei Duan, Chongjie Zhang

Large Language Models (LLMs) have achieved remarkable advancements in natural language processing tasks, yet they encounter challenges in complex decision-making scenarios that require long-term reasoning and alignment with high-level objectives. Existing methods either rely on short-term auto-regressive action generation or face limitations in accurately simulating rollouts and assessing outcomes, leading to sub-optimal decisions. This paper introduces a novel LLM-based Actor-Critic framework, termed LAC, that effectively improves LLM policies with long-term action evaluations in a principled and scalable way. Our approach addresses two key challenges: (1) extracting robust action evaluations by computing Q-values via token logits associated with positive/negative outcomes, enhanced by future trajectory rollouts and reasoning; and (2) enabling efficient policy improvement through a gradient-free mechanism. Experiments across diverse environments -- including high-level decision-making (ALFWorld), low-level action spaces (BabyAI-Text), and large action spaces (WebShop) -- demonstrate the framework’s generality and superiority over state-of-the-art methods. Notably, our approach achieves competitive performance using 7B/8B parameter LLMs, even outperforming baseline methods employing GPT-4 in complex tasks. These results underscore the potential of integrating structured policy optimization with LLMs’ intrinsic knowledge to advance decision-making capabilities in multi-step environments.

Deep Learning · Foundation Models

Na Lee, Konstantinos Barmpas, Yannis Panagakis, Dimitrios Adamos, Nikolaos Laskaris, Stefanos Zafeiriou

Foundation Models have demonstrated significant success across various domains in Artificial Intelligence (AI), yet their capabilities for brainwave modeling remain unclear. In this paper, we comprehensively evaluate current Large Brainwave Foundation Models (LBMs) through systematic fine-tuning experiments across multiple Brain-Computer Interface (BCI) benchmark tasks, including memory tasks and sleep stage classification. Our extensive analysis shows that state-of-the-art LBMs achieve only marginal improvements (0.5\%) over traditional deep architectures while requiring significantly more parameters (millions vs thousands), raising important questions about their efficiency and applicability in BCI contexts. Moreover, through detailed ablation studies and Low-Rank Adaptation (LoRA), we significantly reduce trainable parameters without performance degradation, while demonstrating that architectural and training inefficiencies limit LBMs' current capabilities. Our experiments span both full model fine-tuning and parameter-efficient adaptation techniques, providing insights into optimal training strategies for BCI applications. We pioneer the application of LoRA to LBMs, revealing that performance benefits generally emerge when adapting multiple neural network components simultaneously. These findings highlight the critical need for domain-specific development strategies to advance LBMs, suggesting that current architectures may require redesign to fully leverage the potential of foundation models in brainwave analysis.

Reinforcement Learning · Batch/Offline

Thomas Schmied, Thomas Adler, Vihang Patil, Maximilian Beck, Korbinian Pöppel, Johannes Brandstetter, Günter Klambauer, Razvan Pascanu, Sepp Hochreiter

In recent years, there has been a trend in the field of Reinforcement Learning (RL) towards large action models trained offline on large-scale datasets via sequence modeling. Existing models are primarily based on the Transformer architecture, which results in powerful agents. However, due to slow inference times, Transformer-based approaches are impractical for real-time applications, such as robotics. Recently, modern recurrent architectures, such as xLSTM and Mamba, have been proposed that exhibit parallelization benefits during training similar to the Transformer architecture while offering fast inference. In this work, we study the aptitude of these modern recurrent architectures for large action models. Consequently, we propose a Large Recurrent Action Model (LRAM) with an xLSTM at its core that comes with linear-time inference complexity and natural sequence length extrapolation abilities. Experiments on 432 tasks from 6 domains show that LRAM compares favorably to Transformers in terms of performance and speed.

General Machine Learning

Henrik von Kleist, Joshua Wendland, Ilya Shpitser, Carsten Marr

Feature importance metrics are critical for interpreting machine learning models and understanding the relevance of individual features. However, real-world data often exhibit missingness, thereby complicating how feature importance should be evaluated. We introduce the distinction between two evaluation frameworks under missing data: (1) feature importance under the full data, as if every feature had been fully measured, and (2) feature importance under the observed data, where missingness is governed by the current measurement policy. While the full data perspective offers insights into the data generating process, it often relies on unrealistic assumptions and cannot guide decisions when missingness persists at model deployment. Since neither framework directly informs improvements in data collection, we additionally introduce the feature measurement importance gradient (FMIG), a novel, model-agnostic metric that identifies features that should be measured more frequently to enhance predictive performance. Using synthetic data, we illustrate key differences between these metrics and the risks of conflating them.

Reinforcement Learning · Online

Antoine Dedieu, Joseph Ortiz, Xinghua Lou, Carter Wendelken, J Swaroop Guntupalli, Wolfgang Lehrach, Miguel Lazaro-Gredilla, Kevin Murphy

We present an approach to model-based RL that achieves a new state of the art performance on the challenging Craftax-classic benchmark, an open-world 2D survival game that requires agents to exhibit a wide range of general abilities---such as strong generalization, deep exploration, and long-term reasoning. With a series of careful design choices aimed at improving sample efficiency, our MBRL algorithm achieves a reward of 69.66% after only 1M environment steps, significantly outperforming DreamerV3, which achieves $53.2\%$, and, for the first time, exceeds human performance of 65.0%. Our method starts by constructing a SOTA model-free baseline, using a novel policy architecture that combines CNNs and RNNs.We then add three improvements to the standard MBRL setup: (a) "Dyna with warmup", which trains the policy on real and imaginary data, (b) "nearest neighbor tokenizer" on image patches, which improves the scheme to create the transformer world model (TWM) inputs, and (c) "block teacher forcing", which allows the TWM to reason jointly about the future tokens of the next timestep.

Optimization · Non-Convex

Peng Wang, Yifu Lu, Yaodong Yu, Druv Pai, Qing Qu, Yi Ma

Despite the popularity of transformers in practice, their architectures are empirically designed and neither mathematically justified nor interpretable. Moreover, as indicated by many empirical studies, some components of transformer architectures may be redundant. To derive a fully interpretable transformer architecture with only necessary components, we contend that the goal of representation learning is to compress a set of noisy initial token representations towards a mixture of low-dimensional subspaces. To compress these noisy token representations, an associated denoising operation naturally takes the form of a multi-head (subspace) self-attention. By unrolling such iterative denoising operations into a deep network, we arrive at a highly compact architecture that consists of \textit{only} self-attention operators with skip connections at each layer. Moreover, we show that each layer performs highly efficient denoising: it improves the signal-to-noise ratio of token representations \textit{at a linear rate} with respect to the number of layers. Despite its simplicity, extensive experiments on vision and language tasks demonstrate that such a transformer achieves performance close to that of standard transformer architectures such as GPT-2 and CRATE.

Applications · Chemistry, Physics, and Earth Sciences

Michael Sun, Weize Yuan, Gang Liu, Wojciech Matusik, Jie Chen

Recent data-efficient molecular generation approaches exploit graph grammars to introduce interpretability into the generative models. However, grammar learning therein relies on expert annotation or unreliable heuristics for algorithmic inference. We propose Foundation Molecular Grammar (FMG), which leverages multi-modal foundation models (MMFMs) to induce an interpretable molecular language. By exploiting the chemical knowledge of an MMFM, FMG renders molecules as images, describes them as text, and aligns information across modalities using prompt learning. FMG can be used as a drop-in replacement for the prior grammar learning approaches in molecular generation and property prediction. We show that FMG not only excels in synthesizability, diversity, and data efficiency but also offers built-in chemical interpretability for automated molecular discovery workflows. Code is available at https://github.com/shiningsunnyday/induction.

Applications · Health / Medicine

Can Chen, Karla-Luise Herpoldt, Chenchao Zhao, Zichen Wang, Marcus Collins, Shang Shang, Ron Benson

Antibodies are widely used as therapeutics, but their development requires costly affinity maturation, involving iterative mutations to enhance binding affinity. This paper explores a sequence-only scenario for affinity maturation, using solely antibody and antigen sequences. Recently AlphaFlow wraps AlphaFold within flow matching to generate diverse protein structures, enabling a sequence-conditioned generative model of structure. Building on this, we propose an \textit{alternating optimization} framework that (1) fixes the sequence to guide structure generation toward high binding affinity using a structure-based predictor, then (2) applies inverse folding to create sequence mutations, refined by a sequence-based predictor. A key challenge is the lack of labeled data for training both predictors. To address this, we develop a \textit{co-teaching} module that incorporates valuable information from noisy biophysical energies into predictor refinement. The sequence-based predictor selects consensus samples to teach the structure-based predictor, and vice versa. Our method, \textit{AffinityFlow}, achieves state-of-the-art performance in proof-of-concept affinity maturation experiments.

General Machine Learning · Causality

Jake Robertson, Noah Hollmann, Samuel Gabriel Müller, Noor Awad, Frank Hutter

Machine learning (ML) systems are utilized in critical sectors such as healthcare, law enforcement, and finance, but often rely on historical data that contains demographic biases, leading to decisions that perpetuate or intensify existing inequalities. Causal and counterfactual fairness provide a transparent, human-in-the-loop framework to mitigate algorithmic discrimination, aligning closely with legal doctrines of direct and indirect discrimination. However, current causal fairness frameworks hold a key limitation in that they assume prior knowledge of the correct causal model, restricting their applicability in complex fairness scenarios where causal models are unknown or difficult to identify. To bridge this gap, we propose FairPFN, a tabular foundation model pre-trained on synthetic causal fairness data to identify and mitigate the causal effects of protected attributes in its predictions. FairPFN's key contribution is that it requires no knowledge of the causal model and demonstrates strong performance across a diverse set of hand-crafted and real-world causal scenarios relative to robust baseline methods. FairPFN paves the way for a promising direction for future research, making causal fairness more accessible to a wider variety of complex fairness problems.

Deep Learning · Large Language Models

Shi Liu, Weijie Su, Xizhou Zhu, Wenhai Wang, Jifeng Dai

Recent advancements in Large Vision-Language Models built upon Large Language Models have established aligning visual features with LLM representations as the dominant paradigm. However, inherited LLM architectural designs introduce suboptimal characteristics for multimodal processing. First, LVLMs exhibit a bimodal distribution in attention allocation, leading to the progressive neglect of middle visual content as context expands. Second, conventional positional encoding schemes fail to preserve vital 2D structural relationships when processing dynamic high-resolution images. To address these limitations, we propose **CoMemo** - a dual-path architecture that combines a **Co**ntext image path with an image **Memo**ry path for visual processing, effectively alleviating visual information neglect. Additionally, we introduce RoPE-DHR, a novel positional encoding mechanism that employs thumbnail-based positional aggregation to maintain 2D spatial awareness while mitigating remote decay in extended sequences. Evaluations across seven benchmarks,including long-context comprehension, multi-image reasoning, and visual question answering, demonstrate CoMemo's superior performance compared to conventional LVLM architectures.Project page is available at [https://lalbj.github.io/projects/CoMemo/](https://lalbj.github.io/projects/CoMemo/).

Probabilistic Methods

Peter Holderrieth, Michael Albergo, Tommi Jaakkola

We propose *LEAPS*, an algorithm to sample from discrete distributions known up to normalization by learning a rate matrix of a continuous-time Markov chain (CTMC). LEAPS can be seen as a continuous-time formulation of annealed importance sampling and sequential Monte Carlo methods, extended so that the variance of the importance weights is offset by the inclusion of the CTMC. To derive these importance weights, we introduce a set of Radon-Nikodym derivatives of CTMCs over their path measures. Because the computation of these weights is intractable with standard neural network parameterizations of rate matrices, we devise a new compact representation for rate matrices via what we call \textit{locally equivariant} functions. To parameterize them, we introduce a family of locally equivariant multilayer perceptrons, attention layers, and convolutional networks, and provide an approach to make deep networks that preserve the local equivariance. This property allows us to propose a scalable training algorithm for the rate matrix such that the variance of the importance weights associated to the CTMC are minimal. We demonstrate the efficacy of LEAPS on problems in statistical physics. We provide code in https://github.com/malbergo/leaps/.

Position · Risk_safety_policy

Shayne Longpre, Kevin Klyman, Ruth Elisabeth Appel, Sayash Kapoor, Rishi Bommasani, Michelle Sahar, Sean McGregor, Avijit Ghosh, Borhane Blili-Hamelin, Nathan Butters 等

The widespread deployment of general-purpose AI (GPAI) systems introduces significant new risks. Yet the infrastructure, practices, and norms for reporting flaws in GPAI systems remain seriously underdeveloped, lagging far behind more established fields like software security. Based on a collaboration between experts from the fields of software security, machine learning, law, social science, and policy, we identify key gaps in the evaluation and reporting of flaws in GPAI systems. We call for three interventions to advance system safety. First, we propose using standardized AI flaw reports and rules of engagement for researchers in order to ease the process of submitting, reproducing, and triaging flaws in GPAI systems. Second, we propose GPAI system providers adopt broadly-scoped flaw disclosure programs, borrowing from bug bounties, with legal safe harbors to protect researchers. Third, we advocate for the development of improved infrastructure to coordinate distribution of flaw reports across the many stakeholders who may be impacted. These interventions are increasingly urgent, as evidenced by the prevalence of jailbreaks and other flaws that can transfer across different providers' GPAI systems. By promoting robust reporting and coordination in the AI ecosystem, these proposals could significantly improve the safety, security, and accountability of GPAI systems.

Position · Data

Andy Zhang, Kevin Klyman, Yifan Mai, Yoav Levine, Yian Zhang, Rishi Bommasani, Percy Liang

Language models are extensively evaluated, but correctly interpreting evaluation results requires knowledge of train-test overlap, which refers to the extent to which the language model is trained on the very data it is being tested on. The public currently lacks adequate information about train-test overlap: most models have no public train-test overlap statistics, and third parties cannot directly measure train-test overlap since they do not have access to the training data. To make this clear, we document the practices of 30 models, finding that just 9 models report train-test overlap: 4 models release training data under open-source licenses, enabling the community to directly measure train-test overlap, and 5 models publish their train-test overlap methodology and statistics. By engaging with language model developers, we provide novel information about train-test overlap for three additional models. Overall, this position paper argues that language model developers should publish train-test overlap statistics and/or training data whenever they report evaluation results on public test sets. We hope our work increases transparency into train-test overlap to increase the community-wide trust in model evaluations.