MolRGen: A Training and Evaluation Setting for De Novo Molecular Generation with Reasonning Models

Description

Recent advances in reasoning-based large language models (LLMs) have demonstrated substantial improvements in complex problem-solving tasks. Motivated by these advances, several works have explored the application of reasoning LLMs to drug discovery and molecular design. However, most existing approaches either focus on evaluation or rely on training setups that require ground-truth labels, such as molecule pairs with known property modifications. Such supervision is unavailable in \textit{de no

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