论文检索

Reinforcement Learning · Batch/Offline

Armin Behnamnia, Gholamali Aminian, Alireza Aghaei, Chengchun Shi, Vincent Tan, Hamid R Rabiee

Off-policy learning and evaluation leverage logged bandit feedback datasets, which contain context, action, propensity score, and feedback for each data point. These scenarios face significant challenges due to high variance and poor performance with low-quality propensity scores and heavy-tailed reward distributions. We address these issues by introducing a novel estimator based on the log-sum-exponential (LSE) operator, which outperforms traditional inverse propensity score estimators. Our LSE estimator demonstrates variance reduction and robustness under heavy-tailed conditions. For off-policy evaluation, we derive upper bounds on the estimator's bias and variance. In the off-policy learning scenario, we establish bounds on the regret—the performance gap between our LSE estimator and the optimal policy—assuming bounded $(1+\epsilon)$-th moment of weighted reward. Notably, we achieve a convergence rate of $O(n^{-\epsilon/(1+\epsilon)})$ for the regret bounds, where $\epsilon\in[0,1]$ and $n$ is the size of logged bandit feedback dataset. Theoretical analysis is complemented by comprehensive empirical evaluations in both off-policy learning and evaluation scenarios, confirming the practical advantages of our approach. The code for our estimator is available at the following link: https://github.com/armin-behnamnia/lse-offpolicy-learning .

General Machine Learning

Chao Gao, Liren Shan, Vaidehi Srinivas, Aravindan Vijayaraghavan

Conformal Prediction is a widely studied technique to construct prediction sets of future observations. Most conformal prediction methods focus on achieving the necessary coverage guarantees, but do not provide formal guarantees on the size (volume) of the prediction sets. We first prove the impossibility of volume optimality where any distribution-free method can only find a trivial solution. We then introduce a new notion of volume optimality by restricting the prediction sets to belong to a set family (of finite VC-dimension), specifically a union of $k$-intervals. Our main contribution is an efficient distribution-free algorithm based on dynamic programming (DP) to find a union of $k$-intervals that is guaranteed for any distribution to have near-optimal volume among all unions of $k$-intervals satisfying the desired coverage property. By adopting the framework of distributional conformal prediction (Chernozhukov et al., 2021), the new DP based conformity score can also be applied to achieve approximate conditional coverage and conditional restricted volume optimality, as long as a reasonable estimator of the conditional CDF is available. While the theoretical results already establish volume-optimality guarantees, they are complemented by experiments that demonstrate that our method can significantly outperform existing methods in many settings.

Deep Learning · Large Language Models

Yung-Sung Chuang, Benjamin Cohen-Wang, Shannon Shen, Zhaofeng Wu, Hu Xu, Xi Victoria Lin, James Glass, Shang-Wen Li, Scott Yih

We introduce SelfCite, a novel self-supervised approach that aligns LLMs to generate high-quality, fine-grained, sentence-level citations for the statements in their generated responses. Instead of only relying on costly and labor-intensive annotations, SelfCite leverages a reward signal provided by the LLM itself through *context ablation*: If a citation is necessary, removing the cited text from the context should prevent the same response; if sufficient, retaining the cited text alone should preserve the same response. This reward can guide the inference-time best-of-N sampling strategy to improve citation quality significantly, as well as be used in preference optimization to directly fine-tune the models for generating better citations. The effectiveness of SelfCite is demonstrated by increasing citation F1 up to 5.3 points on the LongBench-Cite benchmark across five long-form question answering tasks. The source code is available at https://github.com/facebookresearch/SelfCite.

Applications · Everything Else

Arturs Berzins, Andreas Radler, Eric Volkmann, Sebastian Sanokowski, Sepp Hochreiter, Johannes Brandstetter

Geometry is a ubiquitous tool in computer graphics, design, and engineering. However, the lack of large shape datasets limits the application of state-of-the-art supervised learning methods and motivates the exploration of alternative learning strategies. To this end, we introduce geometry-informed neural networks (GINNs) -- a framework for training shape-generative neural fields without data by leveraging user-specified design requirements in the form of objectives and constraints. By adding diversity as an explicit constraint, GINNs avoid mode-collapse and can generate multiple diverse solutions, often required in geometry tasks. Experimentally, we apply GINNs to several problems spanning physics, geometry, and engineering design, showing control over geometrical and topological properties, such as surface smoothness or the number of holes. These results demonstrate the potential of training shape-generative models without data, paving the way for new generative design approaches without large datasets.

Deep Learning · Large Language Models

Qinglin Zhu, Runcong Zhao, Hanqi Yan, Yulan He, Yudong Chen, Lin Gui

Large Language Models (LLMs) struggle with complex reasoning due to limited diversity and inefficient search. We propose Soft Reasoning, an embedding-based search framework that optimises the embedding of the first token to guide generation. It combines (1) embedding perturbation for controlled exploration and (2) Bayesian optimisation to refine embeddings via a verifier-guided objective, balancing exploration and exploitation. This approach improves reasoning accuracy and coherence while avoiding reliance on heuristic search. Experiments demonstrate superior correctness with minimal computation, making it a scalable, model-agnostic solution.

General Machine Learning · Online Learning, Active Learning and Bandits

Shion Takeno, Yoshito Okura, Yu Inatsu, Tatsuya Aoyama, Tomonari Tanaka, Satoshi Akahane, Hiroyuki Hanada, Noriaki Hashimoto, Taro Murayama, Hanju Lee 等

Gaussian process regression (GPR) or kernel ridge regression is a widely used and powerful tool for nonlinear prediction. Therefore, active learning (AL) for GPR, which actively collects data labels to achieve an accurate prediction with fewer data labels, is an important problem. However, existing AL methods do not theoretically guarantee prediction accuracy for target distribution. Furthermore, as discussed in the distributionally robust learning literature, specifying the target distribution is often difficult. Thus, this paper proposes two AL methods that effectively reduce the worst-case expected error for GPR, which is the worst-case expectation in target distribution candidates. We show an upper bound of the worst-case expected squared error, which suggests that the error will be arbitrarily small by a finite number of data labels under mild conditions. Finally, we demonstrate the effectiveness of the proposed methods through synthetic and real-world datasets.

Position · Social_ethical_env_impact

Sanchaita Hazra, Bodhisattwa Prasad Majumder, Tuhin Chakrabarty

Current efforts in AI safety prioritize filtering harmful content, preventing manipulation of human behavior, and eliminating existential risks in cybersecurity or biosecurity. While pressing, this narrow focus overlooks critical human-centric considerations that shape the long-term trajectory of a society. In this position paper, we identify the risks of overlooking the impact of AI on the future of work and recommend comprehensive transition support towards the evolution of meaningful labor with human agency. Through the lens of economic theories, we highlight the intertemporal impacts of AI on human livelihood and the structural changes in labor markets that exacerbate income inequality. Additionally, the closed-source approach of major stakeholders in AI development resembles rent-seeking behavior through exploiting resources, breeding mediocrity in creative labor, and monopolizing innovation. To address this, we argue in favor of a robust international copyright anatomy supported by implementing collective licensing that ensures fair compensation mechanisms for using data to train AI models. We strongly recommend a pro-worker framework of global AI governance to enhance shared prosperity and economic justice while reducing technical debt.

Theory · Probabilistic Methods

Tomohiro Shiraishi, Tatsuya Matsukawa, Shuichi Nishino, Ichiro Takeuchi

A data analysis pipeline is a structured sequence of steps that transforms raw data into meaningful insights by integrating various analysis algorithms. In this paper, we propose a novel statistical test to assess the significance of data analysis pipelines. Our approach enables the systematic development of valid statistical tests applicable to any feature selection pipeline composed of predefined components. We develop this framework based on selective inference, a statistical technique that has recently gained attention for data-driven hypotheses. As a proof of concept, we focus on feature selection pipelines for linear models, composed of three missing value imputation algorithms, three outlier detection algorithms, and three feature selection algorithms. We theoretically prove that our statistical test can control the probability of false positive feature selection at any desired level, and demonstrate its validity and effectiveness through experiments on synthetic and real data. Additionally, we present an implementation framework that facilitates testing across any configuration of these feature selection pipelines without extra implementation costs.

Social Aspects · Accountability, Transparency, and Interpretability

Justin S. Kang, Landon Butler, Abhineet Agarwal, Yigit Efe Erginbas, Ramtin Pedarsani, Bin Yu, Kannan Ramchandran

Large language models (LLMs) have revolutionized machine learning due to their ability to capture complex interactions between input features. Popular post-hoc explanation methods like SHAP provide *marginal* feature attributions, while their extensions to interaction importances only scale to small input lengths ($\approx 20$). We propose *Spectral Explainer* (SPEX), a model-agnostic interaction attribution algorithm that efficiently scales to large input lengths ($\approx 1000)$. SPEX exploits underlying natural sparsity among interactions—common in real-world data—and applies a sparse Fourier transform using a channel decoding algorithm to efficiently identify important interactions. We perform experiments across three difficult long-context datasets that require LLMs to utilize interactions between inputs to complete the task. For large inputs, SPEX outperforms marginal attribution methods by up to 20\% in terms of faithfully reconstructing LLM outputs. Further, SPEX successfully identifies key features and interactions that strongly influence model output. For one of our datasets, *HotpotQA*, SPEX provides interactions that align with human annotations. Finally, we use our model-agnostic approach to generate explanations to demonstrate abstract reasoning in closed-source LLMs (*GPT-4o mini*) and compositional reasoning in vision-language models.

Reinforcement Learning

Zachary Roch, George Atia, Yue Wang

Robust reinforcement learning (RL) under the average reward criterion, which seeks to optimize long-term system performance in uncertain environments, remains a largely unexplored area. To address this challenge, we propose a reduction-based framework that transforms robust average reward optimization into the more extensively studied robust discounted reward optimization by employing a specific discount factor. Our framework provides two key advantages. **Data Efficiency**: We design a model-based reduction algorithm that achieves near-optimal sample complexity, enabling efficient identification of optimal robust policies; **Scalability**: By bypassing the inherent challenges of scaling up average reward optimization, our framework facilitates the design of scalable, convergent algorithms for robust average reward optimization leveraging function approximation. Our algorithmic design, supported by theoretical and empirical analyses, provides a concrete solution to robust average reward RL with the first data efficiency and scalability guarantees, highlighting the framework’s potential to optimize long-term performance under model uncertainty in practical problems.

Deep Learning · Generative Models and Autoencoders

Xiaohui Chen, Yinkai Wang, JIAXING HE, Yuanqi Du, Soha Hassoun, Xiaolin Xu, Liping Liu

Graph generation is a critical task in numerous domains, including molecular design and social network analysis, due to its ability to model complex relationships and structured data. While most modern graph generative models utilize adjacency matrix representations, this work revisits an alternative approach that represents graphs as sequences of node set and edge set. We advocate for this approach due to its efficient encoding of graphs and propose a novel representation. Based on this representation, we introduce the Graph Generative Pre-trained Transformer (G2PT), an auto-regressive model that learns graph structures via next-token prediction. To further exploit G2PT's capabilities as a general-purpose foundation model, we explore fine-tuning strategies for two downstream applications: goal-oriented generation and graph property prediction. We conduct extensive experiments across multiple datasets. Results indicate that G2PT achieves superior generative performance on both generic graph and molecule datasets. Furthermore, G2PT exhibits strong adaptability and versatility in downstream tasks from molecular design to property prediction.

Applications · Computer Vision

Weijian Luo, colin zhang, Debing Zhang, Zhengyang Geng

We propose Diff-Instruct*(DI*), a data-efficient post-training approach to one-step text-to-image generative models to improve its human preferences without requiring image data. Our method frames alignment as online reinforcement learning from human feedback (RLHF), which optimizes a human reward function while regularizing the generator to stay close to a reference diffusion process. Unlike traditional RLHF approaches, which rely on the KL divergence for regularization, we introduce a novel score-based divergence regularization that substantially improves performance. Although such a score-based RLHF objective seems intractable when optimizing, we derive a strictly equivalent tractable loss function in theory that can efficiently compute its gradient for optimizations. Building upon this framework, we train DI*-SDXL-1step, a 1-step text-to-image model based on Stable Diffusion-XL (2.6B parameters), capable of generating 1024x1024 resolution images in a single step. The 2.6B DI*-SDXL-1step model outperforms the 12B FLUX-dev model in ImageReward, PickScore, and CLIP score on the Parti prompts benchmark while using only 1.88% of the inference time. This result strongly supports the thought that with proper post-training, the small one-step model is capable of beating huge multi-step models. We will open-source our industry-ready model to the community.

Applications · Chemistry, Physics, and Earth Sciences

Shu Wei, Yanjie Li, Lina Yu, Weijun Li, Min Wu, Linjun Sun, Jingyi Liu, Hong Qin, Deng Yusong, Jufeng Han 等

The quest for analytical solutions to differential equations has traditionally been constrained by the need for extensive mathematical expertise.Machine learning methods like genetic algorithms have shown promise in this domain, but are hindered by significant computational time and the complexity of their derived solutions. This paper introduces **SSDE** (Symbolic Solver for Differential Equations), a novel reinforcement learning-based approach that derives symbolic closed-form solutions for various differential equations. Evaluations across a diverse set of ordinary and partial differential equations demonstrate that SSDE outperforms existing machine learning methods, delivering superior accuracy and efficiency in obtaining analytical solutions.

Applications · Computer Vision

Laura Zheng, Wenjie Wei, Tony Wu, Jacob Clements, Shreelekha Revankar, Andre Harrison, Yu Shen, Ming Lin

Achieving robustness in image segmentation models is challenging due to the fine-grained nature of pixel-level classification. These models, which are crucial for many real-time perception applications, particularly struggle when faced with natural corruptions in the wild for autonomous systems. While sensitivity analysis can help us understand how input variables influence model outputs, its application to natural and uncontrollable corruptions in training data is computationally expensive. In this work, we present an adaptive, sensitivity-guided augmentation method to enhance robustness against natural corruptions. Our sensitivity analysis on average runs 10 times faster and requires about 200 times less storage than previous sensitivity analysis, enabling practical, on-the-fly estimation during training for a model-free augmentation policy. With minimal fine-tuning, our sensitivity-guided augmentation method achieves improved robustness on both real-world and synthetic datasets compared to state-of-the-art data augmentation techniques in image segmentation.

Deep Learning · Generative Models and Autoencoders

Shanchuan Lin, Xin Xia, Yuxi Ren, Ceyuan Yang, Xuefeng Xiao, Lu Jiang

The diffusion models are widely used for image and video generation, but their iterative generation process is slow and expansive. While existing distillation approaches have demonstrated the potential for one-step generation in the image domain, they still suffer from significant quality degradation. In this work, we propose Adversarial Post-Training (APT) against real data following diffusion pre-training for one-step video generation. To improve the training stability and quality, we introduce several improvements to the model architecture and training procedures, along with an approximated R1 regularization objective. Empirically, our experiments show that our adversarial post-trained model can generate two-second, 1280x720, 24fps videos in real-time using a single forward evaluation step. Additionally, our model is capable of generating 1024px images in a single step, achieving quality comparable to state-of-the-art methods.

Theory · Online Learning and Bandits

Wonyoung Kim, Sungwoo PARK, Garud Iyengar, Assaf Zeevi, Min-hwan Oh

We study the linear bandit problem that accounts for partially observable features. Without proper handling, unobserved features can lead to linear regret in the decision horizon $T$, as their influence on rewards is unknown.To tackle this challenge, we propose a novel theoretical framework and an algorithm with sublinear regret guarantees.The core of our algorithm consists of: (i) feature augmentation, by appending basis vectors that are orthogonal to the row space of the observed features; and (ii) the introduction of a doubly robust estimator.Our approach achieves a regret bound of $\tilde{O}(\sqrt{(d + d_h)T})$, where $d$ denotes the dimension of the observed features, and $d_h$ represents the number of nonzero coefficients in the parameter associated with the reward component projected onto the subspace orthogonal to the row space spanned by the observed features.Notably, our algorithm requires no prior knowledge of the unobserved feature space, which may expand as more features become hidden.Numerical experiments confirm that our algorithm outperforms both non-contextual multi-armed bandits and linear bandit algorithms depending solely on observed features.

Position · Methodology

Giovanni Luca Marchetti, Vahid Shahverdi, Stefano Mereta, Matthew Trager, Kathlén Kohn

In this position paper, we promote the study of function spaces parameterized by machine learning models through the lens of algebraic geometry. To this end, we focus on algebraic models, such as neural networks with polynomial activations, whose associated function spaces are semi-algebraic varieties. We outline a dictionary between algebro-geometric invariants of these varieties, such as dimension, degree, and singularities, and fundamental aspects of machine learning, such as sample complexity, expressivity, training dynamics, and implicit bias. Along the way, we review the literature and discuss ideas beyond the algebraic domain. This work lays the foundations of a research direction bridging algebraic geometry and deep learning, that we refer to as neuroalgebraic geometry.

Applications · Social Sciences

Meng Chen, Hongwei Jia, Zechen Li, Wenzhen Jia, Kai Zhao, Hongjun Dai, Weiming Huang

Learning urban region embeddings has substantially advanced urban analysis, but their typical focus on individual cities leads to disparate embedding spaces, hindering cross-city knowledge transfer and the reuse of downstream task predictors. To tackle this issue, we present Consistent Region Embedding (CoRE), a unified framework integrating region embedding learning with cross-city latent space alignment. CoRE first embeds regions from two cities into separate latent spaces, followed by the alignment of latent space manifolds and fine-grained individual regions from both cities. This ensures compatible and comparable embeddings within aligned latent spaces, enabling predictions of various socioeconomic indicators without ground truth labels by migrating knowledge from label-rich cities. Extensive experiments show CoRE outperforms competitive baselines, confirming its effectiveness for cross-city knowledge transfer via aligned latent spaces.

Applications · Chemistry, Physics, and Earth Sciences

Long-Kai Huang, Rongyi Zhu, Bing He, Jianhua Yao

Protein Language Models (PLMs), pre-trained on extensive evolutionary data from natural proteins, have emerged as indispensable tools for protein design. While powerful, PLMs often struggle to produce proteins with precisely specified functionalities or properties due to inherent challenges in controlling their outputs. In this work, we investigate the potential of Activation Steering, a technique originally developed for controlling text generation in Large Language Models (LLMs), to direct PLMs toward generating protein sequences with targeted properties. We propose a simple yet effective method that employs activation editing to steer PLM outputs, and extend this approach to protein optimization through a novel editing site identification module. Through comprehensive experiments on lysozyme-like sequence generation and optimization, we demonstrate that our methods can be seamlessly integrated into both auto-encoding and autoregressive PLMs without requiring additional training. These results highlight a promising direction for precise protein engineering using foundation models.

Theory · Online Learning and Bandits

Georgy Noarov, Ramya Ramalingam, Aaron Roth, Stephan Xie

We give an efficient algorithm for producing multi-dimensional forecasts in an online adversarial environment that have low bias subject to any polynomial number of conditioning events, that can depend both on external context and on our predictions themselves. We demonstrate the use of this algorithm with several applications. We show how to make predictions that can be transparently consumed by any polynomial number of downstream decision makers with different utility functions, guaranteeing them diminishing swap regret at optimal rates. We also give the first efficient algorithms for guaranteeing diminishing conditional regret in online combinatorial optimization problems for an arbitrary polynomial number of conditioning events --- i.e. on an arbitrary number of intersecting subsequences determined both by context and our own predictions. Finally, we give the first efficient algorithm for online multicalibration with $O(T^{2/3})$ rates in the ECE metric.