论文检索

Deep Learning · Generative Models and Autoencoders

Yuhao Huang, Taos Transue, Shih-Hsin Wang, William Feldman, Hong Zhang, Bao Wang

Conditional flow matching (CFM) stands out as an efficient, simulation-free approach for training flow-based generative models, achieving remarkable performance for data generation. However, CFM is insufficient to ensure accuracy in learning probability paths. In this paper, we introduce a new partial differential equation characterization for the error between the learned and exact probability paths, along with its solution. We show that the total variation between probability paths is bounded above by a combination of the CFM loss and an associated divergence loss. This theoretical insight leads to the design of a new objective function that simultaneously matches the flow and its divergence. Our new approach improves the performance of the flow-based generative model by a noticeable margin without significantly raising the computational cost. We showcase the advantages of this enhanced training approach over CFM on several important benchmark tasks, including generative modeling for dynamical systems, DNA sequences, and videos.

Reinforcement Learning · Multi-agent

The Viet Bui, Tien Mai, Thanh Nguyen

Inferring reward functions from demonstrations is a key challenge in reinforcement learning (RL), particularly in multi-agent RL (MARL). The large joint state-action spaces and intricate inter-agent interactions in MARL make inferring the joint reward function especially challenging. While prior studies in single-agent settings have explored ways to recover reward functions and expert policies from human preference feedback, such studies in MARL remain limited. Existing methods typically combine two separate stages, supervised reward learning, and standard MARL algorithms, leading to unstable training processes. In this work, we exploit the inherent connection between reward functions and Q functions in cooperative MARL to introduce a novel end-to-end preference-based learning framework.Our framework is supported by a carefully designed multi-agent value decomposition strategy that enhances training efficiency. Extensive experiments on two state-of-the-art benchmarks, SMAC and MAMuJoCo, using preference data generated by both rule-based and large language model approaches demonstrate that our algorithm consistently outperforms existing methods across various tasks.

General Machine Learning · Hardware and Software

Ho Young Jhoo, Chung-Kil Hur, Nuno P. Lopes

The memory requirements of machine learning (ML) models has been growing quickly. However, the memory capacity of GPUs has not kept pace. Despite significant research on reducing the memory usage of ML models, the larger models do not fit in a single device. A popular solution to the memory capacity issue is to use multiple devices in parallel. In this paper, we focus on a particular form of parallelism called pipelining, as it offers a good balance between cost and performance for many ML models. We present Pfeife, the first tool that integrates with PyTorch to provide automatic pipelining of ML models. Pfeife intercepts the execution of models and parallelizes them transparently, requiring no manual work. We show that Pfeife can execute large models that would otherwise not run due to not fitting in a single device. Moreover, Pfeife can pipeline non-sequential models such as Stable Diffusion, which are not supported by existing pipelining parallelism tools. Pfeife outperforms state-of-the-art tools by up to 22%.

General Machine Learning · Supervised Learning

Yang Li, Jiale Ma, Yebin Yang, Qitian Wu, Hongyuan Zha, Junchi Yan

Predicting labels directly from data has been the standard in label learning tasks, e.g., supervised learning, where models often prioritize feature compression and extraction from inputs under the assumption that label information is less complex. However, recent prediction tasks often face predicting complex labels, exacerbating the challenge of learning mappings from learned features to high-fidelity label representations. To this end, we draw inspiration from the consistency training concept in generative consistency models and propose predictive consistency learning (PCL), a novel learning paradigm that decomposes the full label information into a progressive learning procedure, mitigating the label capture challenge. Besides data inputs, PCL additionally receives input from noise-perturbed labels as an additional reference, pursuing predictive consistency across different noise levels. It simultaneously learns the relationship between latent features and a spectrum of label information, which enables progressive learning for complex predictions and allows multi-step inference analogous to gradual denoising, thereby enhancing the prediction quality. Experiments on vision, text, and graph tasks show the superiority of PCL over conventional supervised training in complex label prediction tasks.

Social Aspects · Security

Nicholas Carlini, Edoardo Debenedetti, Javier Rando, Milad Nasr, Florian Tramer

We introduce AutoAdvExBench, a benchmark to evaluate if large language models (LLMs) can autonomously exploit defenses to adversarial examples. Unlike existing security benchmarks that often serve as proxies for real-world tasks, AutoAdvExBench directly measures LLMs' success on tasks regularly performed by machine learning security experts. This approach offers a significant advantage: if a LLM could solve the challenges presented in AutoAdvExBench, it would immediately present practical utility for adversarial machine learning researchers. While our strongest ensemble of agents can break 87% of CTF-like ("homework exercise") adversarial example defenses, they break just 37% of real-world defenses, indicating a large gap between difficulty in attacking "real" code, and CTF-like code. Moreover, LLMs that are good at CTFs are not always good at real-world defenses; for example, Claude Sonnet 3.5 has a nearly identical attack success rate to Opus 4 on the CTF-like defenses (75% vs 79%), but the on the real-world defenses Sonnet 3.5 breaks just 13% of defenses compared to Opus 4's 30%. We make this benchmark available at https://github.com/ethz-spylab/AutoAdvExBench.

Social Aspects · Safety

Guangzhi Sun, Xiao Zhan, Shutong Feng, Phil Woodland, Jose Such

Aligning large language models (LLMs) with human values is essential for their safe deployment and widespread adoption. Current LLM safety benchmarks often focus solely on the refusal of individual problematic queries, which overlooks the importance of the context where the query occurs and may cause undesired refusal of queries under safe contexts that diminish user experience. Addressing this gap, we introduce CASE-Bench, a Context-Aware SafEty Benchmark that integrates context into safety assessments of LLMs. CASE-Bench assigns distinct, formally described contexts to categorized queries based on Contextual Integrity theory. Additionally, in contrast to previous studies which mainly rely on majority voting from just a few annotators, we recruited a sufficient number of annotators necessary to ensure the detection of statistically significant differences among the experimental conditions based on power analysis. Our extensive analysis using CASE-Bench on various open-source and commercial LLMs reveals a substantial and significant influence of context on human judgments ($p<$0.0001 from a z-test), underscoring the necessity of context in safety evaluations. We also identify notable mismatches between human judgments and LLM responses, particularly in commercial models within safe contexts. Code and data used in the paper are available at https://anonymous.4open.science/r/CASEBench-D5DB.

Theory · Reinforcement Learning and Planning

Gaspard Lambrechts, Damien Ernst, Aditya Mahajan

In reinforcement learning for partially observable environments, many successful algorithms have been developed within the asymmetric learning paradigm. This paradigm leverages additional state information available at training time for faster learning. Although the proposed learning objectives are usually theoretically sound, these methods still lack a precise theoretical justification for their potential benefits. We propose such a justification for asymmetric actor-critic algorithms with linear function approximators by adapting a finite-time convergence analysis to this setting. The resulting finite-time bound reveals that the asymmetric critic eliminates error terms arising from aliasing in the agent state.

General Machine Learning · Causality

Quang-Duy Tran, Bao Duong, Phuoc Nguyen, Thin Nguyen

Telling apart the cause and effect between two random variables with purely observational data is a challenging problem that finds applications in various scientific disciplines. A key principle utilized in this task is the algorithmic Markov condition, which postulates that the joint distribution, when factorized according to the causal direction, yields a more succinct codelength compared to the anti-causal direction. Previous approaches approximate these codelengths by relying on simple functions or Gaussian processes (GPs) with easily evaluable complexity, compromising between model fitness and computational complexity. To overcome these limitations, we propose leveraging the variational Bayesian learning of neural networks as an interpretation of the codelengths. Consequently, we can enhance the model fitness while promoting the succinctness of the codelengths, while avoiding the significant computational complexity of the GP-based approaches. Extensive experiments on both synthetic and real-world benchmarks in cause-effect identification demonstrate the effectiveness of our proposed method, surpassing the overall performance of related complexity-based and structural causal model regression-based approaches.

Applications · Chemistry, Physics, and Earth Sciences

Montgomery Bohde, Mrunali Manjrekar, Runzhong Wang, Shuiwang Ji, Connor Coley

Mass spectrometry plays a fundamental role in elucidating the structures of unknown molecules and subsequent scientific discoveries. One formulation of the structure elucidation task is the conditional *de novo* generation of molecular structure given a mass spectrum. Toward a more accurate and efficient scientific discovery pipeline for small molecules, we present DiffMS, a formula-restricted encoder-decoder generative network that achieves state-of-the-art performance on this task. The encoder utilizes a transformer architecture and models mass spectra domain knowledge such as peak formulae and neutral losses, and the decoder is a discrete graph diffusion model restricted by the heavy-atom composition of a known chemical formula. To develop a robust decoder that bridges latent embeddings and molecular structures, we pretrain the diffusion decoder with fingerprint-structure pairs, which are available in virtually infinite quantities, compared to structure-spectrum pairs that number in the tens of thousands. Extensive experiments on established benchmarks show that DiffMS outperforms existing models on *de novo* molecule generation. We provide several ablations to demonstrate the effectiveness of our diffusion and pretraining approaches and show consistent performance scaling with increasing pretraining dataset size. DiffMS code is publicly available at https://github.com/coleygroup/DiffMS.

Applications · Language, Speech and Dialog

Jiaxin Ye, Boyuan Cao, Hongming Shan

How much can we infer about an emotional voice solely from an expressive face? This intriguing question holds great potential for applications such as virtual character dubbing and aiding individuals with expressive language disorders. Existing face-to-speech methods offer great promise in capturing identity characteristics but struggle to generate diverse vocal styles with emotional expression. In this paper, we explore a new task, termed *emotional face-to-speech*, aiming to synthesize emotional speech directly from expressive facial cues. To that end, we introduce **DEmoFace**, a novel generative framework that leverages a discrete diffusion transformer (DiT) with curriculum learning, built upon a multi-level neural audio codec. Specifically, we propose multimodal DiT blocks to dynamically align text and speech while tailoring vocal styles based on facial emotion and identity. To enhance training efficiency and generation quality, we further introduce a coarse-to-fine curriculum learning algorithm for multi-level token processing. In addition, we develop an enhanced predictor-free guidance to handle diverse conditioning scenarios, enabling multi-conditional generation and disentangling complex attributes effectively. Extensive experimental results demonstrate that DEmoFace generates more natural and consistent speech compared to baselines, even surpassing speech-driven methods. Demos of DEmoFace are shown at our project https://demoface.github.io.

Deep Learning · Large Language Models

Xin Xu, Qiyun Xu, Tong Xiao, Tianhao Chen, Yuchen Yan, Jiaxin ZHANG, Shizhe Diao, Can Yang, Yang Wang

Large language models (LLMs) have demonstrated remarkable capabilities in solving complex reasoning tasks, particularly in mathematics. However, the domain of physics reasoning presents unique challenges that have received significantly less attention. Existing benchmarks often fall short in evaluating LLMs’ abilities on the breadth and depth of undergraduate-level physics, underscoring the need for a comprehensive evaluation. To fill this gap, we introduce UGPhysics, a large-scale and diverse benchmark specifically designed to evaluate **U**nder**G**raduate-level **Physics** (**UGPhysics**) reasoning with LLMs. UGPhysics includes 5,520 undergraduate-level physics problems in both English and Chinese across 13 subjects with seven different answer types and four distinct physics reasoning skills, all rigorously screened for data leakage. Additionally, we develop a Model-Assistant Rule-based Judgment (**MARJ**) pipeline specifically tailored for assessing physics problems, ensuring accurate evaluation. Our evaluation of 31 leading LLMs shows that the highest overall accuracy, 49.8% (achieved by OpenAI-o1-mini), emphasizes the need for models with stronger physics reasoning skills, beyond math abilities. We hope UGPhysics, along with MARJ, will drive future advancements in AI for physics reasoning. Codes and data are available at \href{https://github.com/YangLabHKUST/UGPhysics}{https://github.com/YangLabHKUST/UGPhysics}.

Probabilistic Methods

Taeyoung Yun, Kiyoung Om, Jaewoo Lee, Sujin Yun, Jinkyoo Park

Optimizing high-dimensional and complex black-box functions is crucial in numerous scientific applications.While Bayesian optimization (BO) is a powerful method for sample-efficient optimization, it struggles with the curse of dimensionality and scaling to thousands of evaluations. Recently, leveraging generative models to solve black-box optimization problems has emerged as a promising framework.However, those methods often underperform compared to BO methods due to limited expressivity and difficulty of uncertainty estimation in high-dimensional spaces.To overcome these issues, we introduce \textbf{DiBO}, a novel framework for solving high-dimensional black-box optimization problems.Our method iterates two stages. First, we train a diffusion model to capture the data distribution and deep ensembles to predict function values with uncertainty quantification.Second, we cast the candidate selection as a posterior inference problem to balance exploration and exploitation in high-dimensional spaces. Concretely, we fine-tune diffusion models to amortize posterior inference.Extensive experiments demonstrate that our method outperforms state-of-the-art baselines across synthetic and real-world tasks. Our code is publicly available \href{https://github.com/umkiyoung/DiBO}{here}.

General Machine Learning · Evaluation

Zirui Liu, Jiatong Li, Yan Zhuang, Qi Liu, Shuanghong Shen, Jie Ouyang, Mingyue Cheng, Shijin Wang

Arena-based evaluation is a fundamental yet significant evaluation paradigm for modern AI models, especially large language models (LLMs). Existing framework based on ELO rating system suffers from the inevitable instability problem due to ranking inconsistency and the lack of attention to the varying abilities of annotators. In this paper, we introduce a novel stable arena framework to address these issues by enhancing the ELO Rating System. Specifically, we replace the iterative update method with a Maximum Likelihood Estimation (MLE) approach, m-ELO, and provide theoretical proof of the consistency and stability of the MLE approach for model ranking. Additionally, we proposed the am-ELO, which modify the Elo Rating’s probability function to incorporate annotator abilities, enabling the simultaneous estimation of model scores and annotator reliability. Experiments demonstrate that this method ensures stability, proving that this framework offers a more robust, accurate, and stable evaluation method for LLMs.

Deep Learning · Large Language Models

Meilin Chen, Jian Tian, Liang Ma, Di Xie, Weijie Chen, Jiang Zhu

Benchmark contamination has become a significant concern in the LLM evaluation community. Previous Agents-as-an-Evaluator address this issue by involving agents in the generation of questions. Despite their success, the biases in Agents-as-an-Evaluator methods remain largely unexplored. In this paper, we present a theoretical formulation of evaluation bias, providing valuable insights into designing unbiased evaluation protocols. Furthermore, we identify two type of bias in Agents-as-an-Evaluator through carefully designed probing tasks on a minimal Agents-as-an-Evaluator setup. To address these issues, we propose the Unbiased Evaluator, an evaluation protocol that delivers a more comprehensive, unbiased, and interpretable assessment of LLMs. Extensive experiments reveal significant room for improvement in current LLMs. Additionally, we demonstrate that the Unbiased Evaluator not only offers strong evidence of benchmark contamination but also provides interpretable evaluation results.

Applications · Computer Vision

Sen Xing, Muyan Zhong, Zeqiang Lai, Liangchen Li, Jiawen Liu, Yaohui Wang, Jifeng Dai, Wenhai Wang

In this work, we explore a cost-effective framework for multilingual image generation. We find that, unlike models tuned on high-quality images with multilingual annotations, leveraging text encoders pre-trained on widely available, noisy Internet image-text pairs significantly enhances data efficiency in text-to-image (T2I) generation across multiple languages. Based on this insight, we introduce MuLan,Multi-Language adapter, a lightweight language adapter with fewer than 20M parameters, trained alongside a frozen text encoder and image diffusion model. Compared to previous multilingual T2I models, this framework offers: (1) Cost efficiency. Using readily accessible English data and off-the-shelf multilingual text encoders minimizes the training cost; (2) High performance. Achieving comparablegeneration capabilities in over 110 languages with CLIP similarity scores nearly matching those in English (39.57 for English vs. 39.61 for other languages); and (3) Broad applicability. Seamlessly integrating with compatible community tools like LoRA, LCM, ControlNet, and IP-Adapter, expanding its potential use cases.

Deep Learning · Foundation Models

Yijiang Li, Qingying Gao, Tianwei Zhao, Bingyang Wang, Haoran Sun, Haiyun Lyu, Robert Hawkins, Nuno Vasconcelos, Tal Golan, Dezhi Luo 等

While Multi-modal Large Language Models (MLLMs) demonstrate impressive abilities over high-level perception and reasoning, their robustness in the wild remains limited, often falling short on tasks that are intuitive and effortless for humans. We examine the hypothesis that these deficiencies stem from the absence of core knowledge—rudimentary cognitive abilities innate to humans from early childhood. To explore the core knowledge representation in MLLMs, we introduce CoreCognition, a large-scale benchmark encompassing 12 core knowledge concepts grounded in developmental cognitive science.We evaluate 230 models with 11 different prompts, leading to a total of 2,530 data points for analysis. Our experiments uncover four key findings, collectively demonstrating core knowledge deficits in MLLMs: they consistently underperform and show reduced, or even absent, scalability on low-level abilities relative to high-level ones.Finally, we propose Concept Hacking, a novel controlled evaluation method that reveals MLLMs fail to progress toward genuine core knowledge understanding, but instead rely on shortcut learning as they scale.

Reinforcement Learning · Planning

Kyowoon Lee, Jaesik Choi

Recent advances in diffusion-based generative modeling have demonstrated significant promise in tackling long-horizon, sparse-reward tasks by leveraging offline datasets. While these approaches have achieved promising results, their reliability remains inconsistent due to the inherent stochastic risk of producing infeasible trajectories, limiting their applicability in safety-critical applications. We identify that the primary cause of these failures is inaccurate guidance during the sampling procedure, and demonstrate the existence of manifold deviation by deriving a lower bound on the guidance gap. To address this challenge, we propose *Local Manifold Approximation and Projection* (LoMAP), a *training-free* method that projects the guided sample onto a low-rank subspace approximated from offline datasets, preventing infeasible trajectory generation. We validate our approach on standard offline reinforcement learning benchmarks that involve challenging long-horizon planning. Furthermore, we show that, as a standalone module, LoMAP can be incorporated into the hierarchical diffusion planner, providing further performance enhancements.

General Machine Learning

Shengju Yu, Yiu-ming Cheung, Siwei Wang, Xinwang Liu, En Zhu

Despite remarkable advances, existing incomplete multi-view clustering (IMC) methods typically leverage either perspective-shared or perspective-specific determinants to encode cluster representations. To address this limitation, we introduce a BACDL algorithm designed to explicitly capture both concurrently, thereby exploiting heterogeneous data more effectively. It chooses to bifurcate feature clusters and further alienate them to enlarge the discrimination. With distribution learning, it successfully couples view guidance into feature clusters to alleviate dimension inconsistency. Then, building on the principle that samples in one common cluster own similar marginal distribution and conditional distribution, it unifies the association between feature clusters and sample clusters to bridge all views. Thereafter, all incomplete sample clusters are reordered and mapped to a common one to formulate clustering embedding. Last, the overall linear overhead endows it with a resource-efficient characteristic.

Applications · Chemistry, Physics, and Earth Sciences

Talal Widatalla, Richard Shuai, Brian Hie, Po-Ssu Huang

Leading deep learning-based methods for fixed-backbone protein sequence design do not model protein sidechain conformation during sequence generation despite the large role the three-dimensional arrangement of sidechain atoms play in protein conformation, stability, and overall protein function. Instead, these models implicitly reason about crucial sidechain interactions based solely on backbone geometry and amino-acid sequence. To address this, we present FAMPNN (Full-Atom MPNN), a sequence design method that explicitly models both sequence identity and sidechain conformation for each residue, where the per-token distribution of a residue’s discrete amino acid identity and its continuous sidechain conformation are learned with a combined categorical cross-entropy and diffusion loss objective. We demonstrate learning these distributions jointly is a highly synergistic task that both improves sequence recovery while achieving state-of-the-art sidechain packing. Furthermore, benefits from explicit full-atom modeling generalize from sequence recovery to practical protein design applications, such as zero-shot prediction of experimental binding and stability measurements.

Theory · Active Learning and Interactive Learning

Vincent Cohen-Addad, Silvio Lattanzi, Simon Meierhans

We study the offline active learning problem on graphs. In this problem, one seeks to select k vertices whose labels are best suited for predicting the labels of all the other vertices in the graph.Guillory and Bilmes (Guillory & Bilmes, 2009) introduced a natural theoretical model motivated by a label smoothness assumption. Prior to our work, algorithms with theoretical guarantees were only known for restricted graph types such as trees (Cesa-Bianchi et al., 2010) despite the models simplicity. We present the first O(log n)-resource augmented algorithm for general weighted graphs. To complement our algorithm, we show constant hardness of approximation.