Open Polymer Challenge: Post-Competition Report

Machine learning (ML) offers a powerful path toward discovering sustainable polymer materials, but progress has been limited by the lack of large, high-quality, and openly accessible polymer datasets. The Open Polymer Challenge (OPC) addresses this gap by releasing the first community-developed benchmark for polymer informatics, featuring a dataset with 10K polymers and 5 properties: thermal conductivity, radius of gyration, density, fractional free volume, and glass transition temperature. The challenge centers on multi-task polymer property prediction, a core step in virtual screening pipelines for materials discovery. Participants developed models under realistic constraints that include small data, label imbalance, and heterogeneous simulation sources, using techniques such as feature-based augmentation, transfer learning, self-supervised pretraining, and targeted ensemble strategies. The competition also revealed important lessons about data preparation, distribution shifts, and cross-group simulation consistency, informing best practices for future large-scale polymer datasets. The resulting models, analysis, and released data create a new foundation for molecular AI in polymer science and are expected to accelerate the development of sustainable and energy-efficient materials. Along with the competition, we release the test dataset at https://www.kaggle.com/datasets/alexliu99/neurips-open-polymer-prediction-2025-test-data. We also release the data generation pipeline at https://github.com/sobinalosious/ADEPT, which simulates more than 25 properties, including thermal conductivity, radius of gyration, and density.

A Decentralized Retrieval Augmented Generation System with Source Reliabilities Secured on Blockchain

Existing retrieval-augmented generation (RAG) systems typically use a centralized architecture, causing a high cost of data collection, integration, and management, as well as privacy concerns. There is a great need for a decentralized RAG system that enables foundation models to utilize information directly from data owners who maintain full control over their sources. However, decentralization brings a challenge: the numerous independent data sources vary significantly in reliability, which can diminish retrieval accuracy and response quality. To address this, our decentralized RAG system has a novel reliability scoring mechanism that dynamically evaluates each source based on the quality of responses it contributes to generate and prioritizes high-quality sources during retrieval. To ensure transparency and trust, the scoring process is securely managed through blockchain-based smart contracts, creating verifiable and tamper-proof reliability records without relying on a central authority. We evaluate our decentralized system with two Llama models (3B and 8B) in two simulated environments where six data sources have different levels of reliability. Our system achieves a +10.7\% performance improvement over its centralized counterpart in the real world-like unreliable data environments. Notably, it approaches the upper-bound performance of centralized systems under ideally reliable data environments. The decentralized infrastructure enables secure and trustworthy scoring management, achieving approximately 56\% marginal cost savings through batched update operations. Our code and system are open-sourced at github.com/yining610/Reliable-dRAG.

SPECTRA: Spectral Target-Aware Graph Augmentation for Imbalanced Molecular Property Regression

In molecular property prediction, the most valuable compounds (e.g., high potency) often occupy sparse regions of the target space. Standard Graph Neural Networks (GNNs) commonly optimize for the average error, underperforming on these uncommon but critical cases, with existing oversampling methods often distorting molecular topology. In this paper, we introduce SPECTRA, a Spectral Target-Aware graph augmentation framework that generates realistic molecular graphs in the spectral domain. SPECTRA (i) reconstructs multi-attribute molecular graphs from SMILES; (ii) aligns molecule pairs via (Fused) Gromov-Wasserstein couplings to obtain node correspondences; (iii) interpolates Laplacian eigenvalues, eigenvectors and node features in a stable share-basis; and (iv) reconstructs edges to synthesize physically plausible intermediates with interpolated targets. A rarity-aware budgeting scheme, derived from a kernel density estimation of labels, concentrates augmentation where data are scarce. Coupled with a spectral GNN using edge-aware Chebyshev convolutions, SPECTRA densifies underrepresented regions without degrading global accuracy. On benchmarks, SPECTRA consistently improves error in relevant target ranges while maintaining competitive overall MAE, and yields interpretable synthetic molecules whose structure reflects the underlying spectral geometry. Our results demonstrate that spectral, geometry-aware augmentation is an effective and efficient strategy for imbalanced molecular property regression.

Multi-module GRPO: Composing Policy Gradients and Prompt Optimization for Language Model Programs

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.

Pre-trained Models Perform the Best When Token Distributions Follow Zipf's Law

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.

UniConv: Unifying Retrieval and Response Generation for Large Language Models in Conversations

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.

Spectral Manifold Harmonization for Graph Imbalanced Regression

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.

Aligning Large Language Models with Implicit Preferences from User-Generated Content

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/

Cross-Lingual Pitfalls: Automatic Probing Cross-Lingual Weakness of Multilingual Large Language Models

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.

Graph Foundation Models: A Comprehensive Survey

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.