arXiv:2605.24045v1 Announce Type: cross Abstract: Protein-ligand modeling underpins computational drug discovery and molecular design. Existing protein-ligand benchmarks typically evaluate whether a protein and ligand interact and how strongly they bind, through tasks such as binary binding prediction and affinity regression. However, these evaluations provide limited evidence of whether models can localize binding sites or identify the non-covalent interactions underlying molecular recognition. To address this gap, we introduce InteractBind, a large-scale protein-ligand dataset comprising approximately 100k protein-ligand pairs, together with a benchmark for fine-grained evaluation. The core fine-grained task is that of binding-site localization, which uses protein-residue and ligand-atom interaction maps spanning six major types of non-covalent interactions to assess whether model-derived interaction maps localize binding sites. InteractBind further includes binding affinity and protein similarity-controlled splits to support realistic generalization assessment. Using InteractBind, we evaluate eight existing sequence-based and interaction-aware models, assessing binary binding prediction and binding-site localization. Results reveal limited binding-site localization despite strong binary binding prediction, with marked variation across non-covalent interaction types. Overall, InteractBind establishes a benchmark paradigm that encourages the development of more interpretable and physically grounded protein-ligand models.

arXiv:2603.13154v1 Announce Type: cross Abstract: As corporate responsibility increasingly incorporates environmental, social, and governance (ESG) criteria, ESG reporting is becoming a legal requirement in many regions and a key channel for documenting sustainability practices and assessing firms' long-term and ethical performance. However, the length and complexity of ESG disclosures make them difficult to interpret and automate the analysis reliably. To support scalable and trustworthy analysis, this paper introduces ESG-Bench, a benchmark dataset for ESG report understanding and hallucination mitigation in large language models (LLMs). ESG-Bench contains human-annotated question-answer (QA) pairs grounded in real-world ESG report contexts, with fine-grained labels indicating whether model outputs are factually supported or hallucinated. Framing ESG report analysis as a QA task with verifiability constraints enables systematic evaluation of LLMs' ability to extract and reason over ESG content and provides a new use case: mitigating hallucinations in socially sensitive, compliance-critical settings. We design task-specific Chain-of-Thought (CoT) prompting strategies and fine-tune multiple state-of-the-art LLMs on ESG-Bench using CoT-annotated rationales. Our experiments show that these CoT-based methods substantially outperform standard prompting and direct fine-tuning in reducing hallucinations, and that the gains transfer to existing QA benchmarks beyond the ESG domain.