Lijun Wu

Mengzhang Cai, Xin Gao, Yu Li et al.

The rapid evolution of Large Language Models (LLMs) is predicated on the quality and diversity of post-training datasets. However, a critical dichotomy persists: while models are rigorously benchmarked, the data fueling them remains a black box--characterized by opaque composition, uncertain provenance, and a lack of systematic evaluation. This opacity hinders reproducibility and obscures the causal link between data characteristics and model behaviors. To bridge this gap, we introduce OpenDataArena (ODA), a holistic and open platform designed to benchmark the intrinsic value of post-training data. ODA establishes a comprehensive ecosystem comprising four key pillars: (i) a unified training-evaluation pipeline that ensures fair, open comparisons across diverse models (e.g., Llama, Qwen) and domains; (ii) a multi-dimensional scoring framework that profiles data quality along tens of distinct axes; (iii) an interactive data lineage explorer to visualize dataset genealogy and dissect component sources; and (iv) a fully open-source toolkit for training, evaluation, and scoring to foster data research. Extensive experiments on ODA--covering over 120 training datasets across multiple domains on 22 benchmarks, validated by more than 600 training runs and 40 million processed data points--reveal non-trivial insights. Our analysis uncovers the inherent trade-offs between data complexity and task performance, identifies redundancy in popular benchmarks through lineage tracing, and maps the genealogical relationships across datasets. We release all results, tools, and configurations to democratize access to high-quality data evaluation. Rather than merely expanding a leaderboard, ODA envisions a shift from trial-and-error data curation to a principled science of Data-Centric AI, paving the way for rigorous studies on data mixing laws and the strategic composition of foundation models.

Runchuan Zhu, Zinco Jiang, Jiang Wu et al.

Refusal-Aware Instruction Tuning (RAIT) aims to enhance Large Language Models (LLMs) by improving their ability to refuse responses to questions beyond their knowledge, thereby reducing hallucinations and improving reliability. Effective RAIT must address two key challenges: firstly, effectively reject unknown questions to minimize hallucinations; secondly, avoid over-refusal to ensure questions that can be correctly answered are not rejected, thereby maintain the helpfulness of LLM outputs. In this paper, we address the two challenges by deriving insightful observations from the gradient-based perspective, and proposing the Gradient-driven Refusal Aware Instruction Tuning Framework GRAIT: (1) employs gradient-driven sample selection to effectively minimize hallucinations and (2) introduces an adaptive weighting mechanism during fine-tuning to reduce the risk of over-refusal, achieving the balance between accurate refusals and maintaining useful responses. Experimental evaluations on open-ended and multiple-choice question answering tasks demonstrate that GRAIT significantly outperforms existing RAIT methods in the overall performance. The source code and data will be available at https://github.com/opendatalab/GRAIT .

Honglin Lin, Zhuoshi Pan, Yu Li et al.

Large Language Models (LLMs) have demonstrated promising capabilities in solving mathematical reasoning tasks, leveraging Chain-of-Thought (CoT) data as a vital component in guiding answer generation. Current paradigms typically generate CoT and answers directly for a given problem, diverging from human problem-solving strategies to some extent. Humans often solve problems by recalling analogous cases and leveraging their solutions to reason about the current task. Inspired by this cognitive process, we propose \textbf{MetaLadder}, a novel framework that explicitly prompts LLMs to recall and reflect on meta-problems, those structurally or semantically analogous problems, alongside their CoT solutions before addressing the target problem. Additionally, we introduce a problem-restating mechanism to enhance the model's comprehension of the target problem by regenerating the original question, which further improves reasoning accuracy. Therefore, the model can achieve reasoning transfer from analogical problems, mimicking human-like "learning from examples" and generalization abilities. Extensive experiments on mathematical benchmarks demonstrate that our MetaLadder significantly boosts LLMs' problem-solving accuracy, largely outperforming standard CoT-based methods (\textbf{10.3\%} accuracy gain) and other methods. Our code and data has been released at https://github.com/LHL3341/MetaLadder.

Zecheng Tang, Baibei Ji, Juntao Li et al.

Long-context models (LCMs) have demonstrated great potential in processing long sequences, facilitating many real-world applications. The success of LCMs can be attributed to their ability to locate implicit critical information within the context for further prediction. However, recent research reveals that LCMs are often susceptible to contextual noise, i.e., irrelevant tokens, that can mislead model attention. In this paper, we conduct a fine-grained analysis of the context noise and propose an effective metric, the Integrated Gradient (IG) score, to detect and quantify the noise information within the context. Our findings reveal that even simple mitigation of detected context noise can substantially boost the model's attention on critical tokens and benefit subsequent predictions. Building on this insight, we propose Context Denoising Training (CDT), a straightforward yet effective training strategy that improves attention on critical tokens while reinforcing their influence on model predictions. Extensive experiments across four tasks, under both context window scaling and long-context alignment settings, demonstrate the superiority of CDT. Notably, when trained with CDT, an open-source 8B model can achieve performance (50.92) comparable to GPT-4o (51.00).

Qizhi Pei, Rui Yan, Kaiyuan Gao et al.

The integration of molecular and natural language representations has emerged as a focal point in molecular science, with recent advancements in Language Models (LMs) demonstrating significant potential for comprehensive modeling of both domains. However, existing approaches face notable limitations, particularly in their neglect of three-dimensional (3D) information, which is crucial for understanding molecular structures and functions. While some efforts have been made to incorporate 3D molecular information into LMs using external structure encoding modules, significant difficulties remain, such as insufficient interaction across modalities in pre-training and challenges in modality alignment. To address the limitations, we propose \textbf{3D-MolT5}, a unified framework designed to model molecule in both sequence and 3D structure spaces. The key innovation of our approach lies in mapping fine-grained 3D substructure representations into a specialized 3D token vocabulary. This methodology facilitates the seamless integration of sequence and structure representations in a tokenized format, enabling 3D-MolT5 to encode molecular sequences, molecular structures, and text sequences within a unified architecture. Leveraging this tokenized input strategy, we build a foundation model that unifies the sequence and structure data formats. We then conduct joint pre-training with multi-task objectives to enhance the model's comprehension of these diverse modalities within a shared representation space. Thus, our approach significantly improves cross-modal interaction and alignment, addressing key challenges in previous work. Further instruction tuning demonstrated that our 3D-MolT5 has strong generalization ability and surpasses existing methods with superior performance in multiple downstream tasks. Our code is available at https://github.com/QizhiPei/3D-MolT5.

Kaiyuan Gao, Yusong Wang, Haoxiang Guan et al.

The application of language models (LMs) to molecular structure generation using line notations such as SMILES and SELFIES has been well-established in the field of cheminformatics. However, extending these models to generate 3D molecular structures presents significant challenges. Two primary obstacles emerge: (1) the difficulty in designing a 3D line notation that ensures SE(3)-invariant atomic coordinates, and (2) the non-trivial task of tokenizing continuous coordinates for use in LMs, which inherently require discrete inputs. To address these challenges, we propose Mol-StrucTok, a novel method for tokenizing 3D molecular structures. Our approach comprises two key innovations: (1) We design a line notation for 3D molecules by extracting local atomic coordinates in a spherical coordinate system. This notation builds upon existing 2D line notations and remains agnostic to their specific forms, ensuring compatibility with various molecular representation schemes. (2) We employ a Vector Quantized Variational Autoencoder (VQ-VAE) to tokenize these coordinates, treating them as generation descriptors. To further enhance the representation, we incorporate neighborhood bond lengths and bond angles as understanding descriptors. Leveraging this tokenization framework, we train a GPT-2 style model for 3D molecular generation tasks. Results demonstrate strong performance with significantly faster generation speeds and competitive chemical stability compared to previous methods. Further, by integrating our learned discrete representations into Graphormer model for property prediction on QM9 dataset, Mol-StrucTok reveals consistent improvements across various molecular properties, underscoring the versatility and robustness of our approach.