惯性聚合 高效追踪和阅读你感兴趣的博客、新闻、科技资讯
阅读原文 在惯性聚合中打开

推荐订阅源

Engineering at Meta
Engineering at Meta
D
Docker
IT之家
IT之家
博客园_首页
罗磊的独立博客
V
V2EX
OSCHINA 社区最新新闻
OSCHINA 社区最新新闻
美团技术团队
Y
Y Combinator Blog
博客园 - 聂微东
量子位
阮一峰的网络日志
阮一峰的网络日志
GbyAI
GbyAI
Microsoft Security Blog
Microsoft Security Blog
博客园 - Franky
Martin Fowler
Martin Fowler
Jina AI
Jina AI
大猫的无限游戏
大猫的无限游戏
C
Check Point Blog
月光博客
月光博客
G
Google Developers Blog
B
Blog
T
The Blog of Author Tim Ferriss
爱范儿
爱范儿

cs.AI updates on arXiv.org

Policy Split: Incentivizing Dual-Mode Exploration in LLM Reinforcement with Dual-Mode Entropy Regularization METER: Evaluating Multi-Level Contextual Causal Reasoning in Large Language Models Think Before you Write: QA-Guided Reasoning for Character Descriptions in Books METRO: Towards Strategy Induction from Expert Dialogue Transcripts for Non-collaborative Dialogues Retrieval as Generation: A Unified Framework with Self-Triggered Information Planning Do LLMs Know Tool Irrelevance? Demystifying Structural Alignment Bias in Tool Invocations Enhancing Multimodal Large Language Models for Ancient Chinese Character Evolution Analysis via Glyph-Driven Fine-Tuning Exploring Knowledge Conflicts for Faithful LLM Reasoning: Benchmark and Method CocoaBench: Evaluating Unified Digital Agents in the Wild MathAgent: Adversarial Evolution of Constraint Graphs for Mathematical Reasoning Data Synthesis Efficient Training for Cross-lingual Speech Language Models Shared Emotion Geometry Across Small Language Models: A Cross-Architecture Study of Representation, Behavior, and Methodological Confounds A Systematic Analysis of the Impact of Persona Steering on LLM Capabilities Uncertainty-Aware Web-Conditioned Scientific Fact-Checking When Valid Signals Fail: Regime Boundaries Between LLM Features and RL Trading Policies When Verification Fails: How Compositionally Infeasible Claims Escape Rejection Mem$^2$Evolve: Towards Self-Evolving Agents via Co-Evolutionary Capability Expansion and Experience Distillation AOP-Smart: A RAG-Enhanced Large Language Model Framework for Adverse Outcome Pathway Analysis Advancing Polish Language Modeling through Tokenizer Optimization in the Bielik v3 7B and 11B Series TInR: Exploring Tool-Internalized Reasoning in Large Language Models Do BERT Embeddings Encode Narrative Dimensions? A Token-Level Probing Analysis of Time, Space, Causality, and Character in Fiction Generating Multiple-Choice Knowledge Questions with Interpretable Difficulty Estimation using Knowledge Graphs and Large Language Models Deep-Reporter: Deep Research for Grounded Multimodal Long-Form Generation Too Nice to Tell the Truth: Quantifying Agreeableness-Driven Sycophancy in Role-Playing Language Models Learning and Enforcing Context-Sensitive Control for LLMs Efficient Process Reward Modeling via Contrastive Mutual Information Computational Lesions in Multilingual Language Models Separate Shared and Language-specific Brain Alignment Bridging Linguistic Gaps: Cross-Lingual Mapping in Pre-Training and Dataset for Enhanced Multilingual LLM Performance Early Decisions Matter: Proximity Bias and Initial Trajectory Shaping in Non-Autoregressive Diffusion Language Models LLMs Should Incorporate Explicit Mechanisms for Human Empathy
Bolek: A Multimodal Language Model for Molecular Reasoning
Frederic Grabowski, Jacek Szczerbiński, Maciej Jaśkowski, Kalina · 2026-05-04 · via cs.AI updates on arXiv.org

Molecular property models increasingly support high-stakes drug-discovery decisions, but their outputs are often difficult to audit: classical predictors return scores without rationale, while language models can produce fluent explanations weakly grounded in the input molecule. We introduce Bolek, a compact multimodal language model that grounds natural-language reasoning in molecular structure by injecting a Morgan fingerprint embedding into an instruction-tuned text decoder. Bolek is fine-tuned on molecular alignment tasks, including molecule description, RDKit descriptor prediction, and substructure detection, and on downstream reasoning over 15 TDC binary classification tasks using synthetic chains-of-thought anchored in concrete molecular features. Across these tasks, Bolek outperforms its Qwen3-4B-Instruct base on all endpoints in yes/no mode and on 13 of 15 in chain-of-thought mode, raising mean ROC/PR AUC from 0.55 to 0.76. It also outperforms TxGemma-9B-Chat on 13 of 15 binary classification tasks despite being less than half its size. Bolek's explanations are more grounded than those of the baseline LLMs: it cites numerical descriptors 10-100x more often per chain-of-thought, and the cited values agree strongly with RDKit for key descriptors such as TPSA, MolLogP, and MolWt (Spearman rho = 0.87-0.91). Generalisation extends beyond the training panel: on 15 unseen TDC classification endpoints, Bolek matches TxGemma on five, and it produces non-trivial rank correlations on three held-out regression endpoints despite never seeing downstream regression during training. These results suggest that targeted modality injection and reasoning supervision tied to verifiable molecular features can yield compact, auditable molecular reasoning models.