[2603.02215] RxnNano:Training Compact LLMs for Chemical Reaction and Retrosynthesis Prediction via Hierarchical Curriculum Learning

Computer Science > Machine Learning arXiv:2603.02215 (cs) [Submitted on 10 Feb 2026] Title:RxnNano:Training Compact LLMs for Chemical Reaction and Retrosynthesis Prediction via Hierarchical Curriculum Learning Authors:Ran Li, Shimin Di, Haowei LI, Luanshi Bu, Jiachuan Wang, Wangze Ni, Lei Chen View a PDF of the paper titled RxnNano:Training Compact LLMs for Chemical Reaction and Retrosynthesis Prediction via Hierarchical Curriculum Learning, by Ran Li and 6 other authors View PDF HTML (experimental) Abstract:Chemical reaction prediction is pivotal for accelerating drug discovery and synthesis planning. Despite advances in data-driven models, current approaches are hindered by an overemphasis on parameter and dataset scaling. Some methods coupled with evaluation techniques that bypass fundamental challenges in reaction representation and fail to capture deep chemical intuition like reaction common sense and {topological atom mapping logic}. We argue that the core challenge lies in instilling these knowledge into the models. To this end, we propose a unified framework that prioritizes chemical understanding over scale through three key innovations: (1) a {Latent Chemical Consistency} objective that models reactions as movements on a continuous chemical manifold, ensuring reversible and physically plausible transformations; (2) a {Hierarchical Cognitive Curriculum} that trains the model through progressive stages, from syntax mastery to semantic reasoning, building robust che...