Publications

You can also find my articles on my Google Scholar profile.

Conference Papers

RetrOrchestrator: A Multi-Step Retrosynthesis Agent Dynamically Orchestrating Single-Step Transition Models

International Conference on Machine Learning (ICML), 2026

A multi-step retrosynthesis agent that dynamically orchestrates single-step transition models for more efficient and accurate synthesis planning.

Recommended citation: Chang Liao, Luotian Yuan, Yiping Ke, Ying Wei. (2026). "RetrOrchestrator: A Multi-Step Retrosynthesis Agent Dynamically Orchestrating Single-Step Transition Models." International Conference on Machine Learning (ICML).

Preprints & Manuscripts

How Well Can LLMs Synthesize Molecules? An LLM-Powered Framework for Multi-Step Retrosynthesis

Preprint, 2025

An LLM-powered framework that evaluates and performs multi-step retrosynthesis planning.

Recommended citation: Chang Liao, W. Zheng, H. Yao, Ying Wei. (2025). "How Well Can LLMs Synthesize Molecules? An LLM-Powered Framework for Multi-Step Retrosynthesis." Preprint.

From Words to Molecules: A Survey of Large Language Models in Chemistry

arXiv, 2024

A survey of large language models in chemistry as of February 2024.

Recommended citation: Chang Liao, Y. Yu, Y. Mei, Ying Wei. (2024). "From Words to Molecules: A Survey of Large Language Models in Chemistry." arXiv:2402.01439.
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