Abstract:Group Relative Policy Optimization (GRPO) has proven to be an effective tool for post-training language models (LMs). However, AI systems are increasingly expressed as modular programs that mix together multiple LM calls with distinct prompt templates and other tools, and it is not clear how best to leverage GRPO to improve these systems. We begin to address this challenge by defining mmGRPO, a simple multi-module generalization of GRPO that groups LM calls by module across rollouts and handles variable-length and interrupted trajectories. We find that mmGRPO, composed with automatic prompt optimization, improves accuracy by 11% on average across classification, many-hop search, and privacy-preserving delegation tasks against the post-trained LM, and by 5% against prompt optimization on its own. We open-source mmGRPO in DSPy as the dspy.GRPO optimizer.
Abstract:Tokenization is a fundamental step in natural language processing (NLP) and other sequence modeling domains, where the choice of vocabulary size significantly impacts model performance. Despite its importance, selecting an optimal vocabulary size remains underexplored, typically relying on heuristics or dataset-specific choices. In this work, we propose a principled method for determining the vocabulary size by analyzing token frequency distributions through Zipf's law. We show that downstream task performance correlates with how closely token distributions follow power-law behavior, and that aligning with Zipfian scaling improves both model efficiency and effectiveness. Extensive experiments across NLP, genomics, and chemistry demonstrate that models consistently achieve peak performance when the token distribution closely adheres to Zipf's law, establishing Zipfian alignment as a robust and generalizable criterion for vocabulary size selection.
Abstract:The rapid advancement of conversational search systems revolutionizes how information is accessed by enabling the multi-turn interaction between the user and the system. Existing conversational search systems are usually built with two different models. This separation restricts the system from leveraging the intrinsic knowledge of the models simultaneously, which cannot ensure the effectiveness of retrieval benefiting the generation. The existing studies for developing unified models cannot fully address the aspects of understanding conversational context, managing retrieval independently, and generating responses. In this paper, we explore how to unify dense retrieval and response generation for large language models in conversation. We conduct joint fine-tuning with different objectives and design two mechanisms to reduce the inconsistency risks while mitigating data discrepancy. The evaluations on five conversational search datasets demonstrate that our unified model can mutually improve both tasks and outperform the existing baselines.
Abstract:Graph-structured data is ubiquitous in scientific domains, where models often face imbalanced learning settings. In imbalanced regression, domain preferences focus on specific target value ranges representing the most scientifically valuable cases; we observe a significant lack of research. In this paper, we present Spectral Manifold Harmonization (SMH), a novel approach for addressing this imbalanced regression challenge on graph-structured data by generating synthetic graph samples that preserve topological properties while focusing on often underrepresented target distribution regions. Conventional methods fail in this context because they either ignore graph topology in case generation or do not target specific domain ranges, resulting in models biased toward average target values. Experimental results demonstrate the potential of SMH on chemistry and drug discovery benchmark datasets, showing consistent improvements in predictive performance for target domain ranges.
Abstract:Learning from preference feedback is essential for aligning large language models (LLMs) with human values and improving the quality of generated responses. However, existing preference learning methods rely heavily on curated data from humans or advanced LLMs, which is costly and difficult to scale. In this work, we present PUGC, a novel framework that leverages implicit human Preferences in unlabeled User-Generated Content (UGC) to generate preference data. Although UGC is not explicitly created to guide LLMs in generating human-preferred responses, it often reflects valuable insights and implicit preferences from its creators that has the potential to address readers' questions. PUGC transforms UGC into user queries and generates responses from the policy model. The UGC is then leveraged as a reference text for response scoring, aligning the model with these implicit preferences. This approach improves the quality of preference data while enabling scalable, domain-specific alignment. Experimental results on Alpaca Eval 2 show that models trained with DPO and PUGC achieve a 9.37% performance improvement over traditional methods, setting a 35.93% state-of-the-art length-controlled win rate using Mistral-7B-Instruct. Further studies highlight gains in reward quality, domain-specific alignment effectiveness, robustness against UGC quality, and theory of mind capabilities. Our code and dataset are available at https://zhaoxuan.info/PUGC.github.io/
Abstract:Large Language Models (LLMs) have achieved remarkable success in Natural Language Processing (NLP), yet their cross-lingual performance consistency remains a significant challenge. This paper introduces a novel methodology for efficiently identifying inherent cross-lingual weaknesses in LLMs. Our approach leverages beam search and LLM-based simulation to generate bilingual question pairs that expose performance discrepancies between English and target languages. We construct a new dataset of over 6,000 bilingual pairs across 16 languages using this methodology, demonstrating its effectiveness in revealing weaknesses even in state-of-the-art models. The extensive experiments demonstrate that our method precisely and cost-effectively pinpoints cross-lingual weaknesses, consistently revealing over 50\% accuracy drops in target languages across a wide range of models. Moreover, further experiments investigate the relationship between linguistic similarity and cross-lingual weaknesses, revealing that linguistically related languages share similar performance patterns and benefit from targeted post-training. Code is available at https://github.com/xzx34/Cross-Lingual-Pitfalls.
Abstract:Graph-structured data pervades domains such as social networks, biological systems, knowledge graphs, and recommender systems. While foundation models have transformed natural language processing, vision, and multimodal learning through large-scale pretraining and generalization, extending these capabilities to graphs -- characterized by non-Euclidean structures and complex relational semantics -- poses unique challenges and opens new opportunities. To this end, Graph Foundation Models (GFMs) aim to bring scalable, general-purpose intelligence to structured data, enabling broad transfer across graph-centric tasks and domains. This survey provides a comprehensive overview of GFMs, unifying diverse efforts under a modular framework comprising three key components: backbone architectures, pretraining strategies, and adaptation mechanisms. We categorize GFMs by their generalization scope -- universal, task-specific, and domain-specific -- and review representative methods, key innovations, and theoretical insights within each category. Beyond methodology, we examine theoretical foundations including transferability and emergent capabilities, and highlight key challenges such as structural alignment, heterogeneity, scalability, and evaluation. Positioned at the intersection of graph learning and general-purpose AI, GFMs are poised to become foundational infrastructure for open-ended reasoning over structured data. This survey consolidates current progress and outlines future directions to guide research in this rapidly evolving field. Resources are available at https://github.com/Zehong-Wang/Awesome-Foundation-Models-on-Graphs.
Abstract:Polymers are large macromolecules composed of repeating structural units known as monomers and are widely applied in fields such as energy storage, construction, medicine, and aerospace. However, existing graph neural network methods, though effective for small molecules, only model the single unit of polymers and fail to produce consistent vector representations for the true polymer structure with varying numbers of units. To address this challenge, we introduce Graph Repetition Invariance (GRIN), a novel method to learn polymer representations that are invariant to the number of repeating units in their graph representations. GRIN integrates a graph-based maximum spanning tree alignment with repeat-unit augmentation to ensure structural consistency. We provide theoretical guarantees for repetition-invariance from both model and data perspectives, demonstrating that three repeating units are the minimal augmentation required for optimal invariant representation learning. GRIN outperforms state-of-the-art baselines on both homopolymer and copolymer benchmarks, learning stable, repetition-invariant representations that generalize effectively to polymer chains of unseen sizes.
Abstract:Educational question generation (EQG) is a crucial component of intelligent educational systems, significantly aiding self-assessment, active learning, and personalized education. While EQG systems have emerged, existing datasets typically rely on predefined, carefully edited texts, failing to represent real-world classroom content, including lecture speech with a set of complementary slides. To bridge this gap, we collect a dataset of educational questions based on lectures from real-world classrooms. On this realistic dataset, we find that current methods for EQG struggle with accurately generating questions from educational videos, particularly in aligning with specific timestamps and target answers. Common challenges include selecting informative contexts from extensive transcripts and ensuring generated questions meaningfully incorporate the target answer. To address the challenges, we introduce a novel framework utilizing large language models for dynamically selecting and rewriting contexts based on target timestamps and answers. First, our framework selects contexts from both lecture transcripts and video keyframes based on answer relevance and temporal proximity. Then, we integrate the contexts selected from both modalities and rewrite them into answer-containing knowledge statements, to enhance the logical connection between the contexts and the desired answer. This approach significantly improves the quality and relevance of the generated questions. Our dataset and code are released in https://github.com/mengxiayu/COSER.
Abstract:The advancement of polymer informatics has been significantly propelled by the integration of machine learning (ML) techniques, enabling the rapid prediction of polymer properties and expediting the discovery of high-performance polymeric materials. However, the field lacks a standardized workflow that encompasses prediction accuracy, uncertainty quantification, ML interpretability, and polymer synthesizability. In this study, we introduce POINT$^{2}$ (POlymer INformatics Training and Testing), a comprehensive benchmark database and protocol designed to address these critical challenges. Leveraging the existing labeled datasets and the unlabeled PI1M dataset, a collection of approximately one million virtual polymers generated via a recurrent neural network trained on the realistic polymers, we develop an ensemble of ML models, including Quantile Random Forests, Multilayer Perceptrons with dropout, Graph Neural Networks, and pretrained large language models. These models are coupled with diverse polymer representations such as Morgan, MACCS, RDKit, Topological, Atom Pair fingerprints, and graph-based descriptors to achieve property predictions, uncertainty estimations, model interpretability, and template-based polymerization synthesizability across a spectrum of properties, including gas permeability, thermal conductivity, glass transition temperature, melting temperature, fractional free volume, and density. The POINT$^{2}$ database can serve as a valuable resource for the polymer informatics community for polymer discovery and optimization.