# A Multitask Large Reasoning Model for Molecular Science

arXiv: https://arxiv.org/abs/2603.12808 · HTML: https://mlsanity.com/paper/2603.12808/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Placed in Clinical and biomedical applications, one of 17 directions in LLM reasoning.
- Builds on 23 of its 41 references that are in the map.
- First posted on arXiv 13 Mar 2026.

## Placed in

- LLM reasoning / [Clinical and biomedical applications](https://mlsanity.com/lr/clinical-and-biomedical-applications/)

## Builds on (most cited first, 23 of 23)

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- [Exploring the Limits of Transfer Learning with a Unified Text-to-Text Transformer](https://mlsanity.com/paper/1910.10683/) (2019)
- [LoRA: Low-Rank Adaptation of Large Language Models](https://mlsanity.com/paper/2106.09685/) (2021)
- [Chain-of-Thought Prompting Elicits Reasoning in Large Language Models](https://mlsanity.com/paper/2201.11903/) (2022)
- [Qwen3 Technical Report](https://mlsanity.com/paper/2505.09388/) (2025)
- [Gemini 2.5: Pushing the Frontier with Advanced Reasoning, Multimodality, Long Context, and Next Generation Agentic Capabilities](https://mlsanity.com/paper/2507.06261/) (2025)
- [Outrageously Large Neural Networks: The Sparsely-Gated Mixture-of-Experts Layer](https://mlsanity.com/paper/1701.06538/) (2017)
- [The AI Scientist: Towards Fully Automated Open-Ended Scientific Discovery](https://mlsanity.com/paper/2408.06292/) (2024)
- [MoleculeNet: A Benchmark for Molecular Machine Learning](https://mlsanity.com/paper/1703.00564/) (2017)
- [Accelerating scientific discovery with Co-Scientist](https://mlsanity.com/paper/2502.18864/) (2025)
- [Translation between Molecules and Natural Language](https://mlsanity.com/paper/2204.11817/) (2022)
- [Multi-modal Molecule Structure-text Model for Text-based Retrieval and Editing](https://mlsanity.com/paper/2212.10789/) (2022)
- [LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset](https://mlsanity.com/paper/2402.09391/) (2024)
- [Drug discovery with explainable artificial intelligence](https://mlsanity.com/paper/2007.00523/) (2020)
- [ChemLLM: A Chemical Large Language Model](https://mlsanity.com/paper/2402.06852/) (2024)
- [GIT-Mol: A Multi-modal Large Language Model for Molecular Science with Graph, Image, and Text](https://mlsanity.com/paper/2308.06911/) (2023)
- [BioT5+: Towards Generalized Biological Understanding with IUPAC Integration and Multi-task Tuning](https://mlsanity.com/paper/2402.17810/) (2024)
- [TxGemma: Efficient and Agentic LLMs for Therapeutics](https://mlsanity.com/paper/2504.06196/) (2025)
- [A quantitative analysis of knowledge-learning preferences in large language models in molecular science](https://mlsanity.com/paper/2402.04119/) (2024)
- [Advancing biomolecular understanding and design following human instructions](https://mlsanity.com/paper/2410.07919/) (2024)
- [Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic Survey](https://mlsanity.com/paper/2402.07249/) (2024)
- [A Self-feedback Knowledge Elicitation Approach for Chemical Reaction Predictions](https://mlsanity.com/paper/2404.09606/) (2024)

## Abstract (arXiv)

Artificial intelligence in molecular science must move beyond pattern recognition toward chemically valid and interpretable reasoning. We present a task-adaptive large reasoning model that integrates chemical knowledge through a synergistic multispecialist architecture, chain-of-thought supervision, and molecule-informed reinforcement learning. Task-conditioned routing coordinates prediction and inference specialists across 10 molecular tasks spanning molecular description and generation, nomenclature translation, property prediction, and reaction prediction. The model outperforms more than 20 general-purpose and molecular large language models, improves aggregate performance over the base model by 50.3%, and surpasses the leading molecular multitask baseline on most tasks. Analyses of specialist representations and reasoning pathways reveal task-specific adaptation while retaining interpretable chemical inference. A case study further demonstrates an integrated workflow for central nervous system candidate generation, property screening, molecular interpretation, and retrosynthetic planning. These results demonstrate a versatile multi-task framework for knowledge-guided molecular reasoning and design, with the potential to serve as a core task engine for future molecular science agents.