REACTCLASS: Cross-Modal Supervision for Subword-Guided Reactant Entity Classification. - Xuan Wang 008; Vivian Hu; Minhao Jiang; Yu Zhang 044; Jinfeng Xiao; Danielle Cherrice Loving; Heng Ji 001; Martin D. Burke; Jiawei Han 001 (BIBM, 2022)

Chemical-Reaction-Aware Molecule Representation Learning. - Hongwei Wang; Weijiang Li; Xiaomeng Jin; Kyunghyun Cho; Heng Ji 001; Jiawei Han 001; Martin D. Burke (ICLR, 2022)

Reaction Miner: An Integrated System for Chemical Reaction Extraction from Textual Data. - Ming Zhong 005; Siru Ouyang; Yizhu Jiao; Priyanka Kargupta; Leo Luo; Yanzhen Shen; Bobby Zhou; Xianrui Zhong; Xuan Liu 009; Hongxiang Li; Jinfeng Xiao; Minhao Jiang; et al. (EMNLP (Demos), 2023)

Property-Guided Generative Modelling for Robust Model-Based Design with Imbalanced Data. - Saba Ghaffari; Ehsan Saleh; Alexander G. Schwing; Yu-Xiong Wang; Martin D. Burke; Saurabh Sinha (CoRR, 2023)

SynerGPT: In-Context Learning for Personalized Drug Synergy Prediction and Drug Design. - Carl Edwards; Aakanksha Naik; Tushar Khot; Martin D. Burke; Heng Ji 001; Tom Hope (CoRR, 2023)

Robust Model-Based Optimization for Challenging Fitness Landscapes. - Saba Ghaffari; Ehsan Saleh; Alexander G. Schwing; Yu-Xiong Wang; Martin D. Burke; Saurabh Sinha (ICLR, 2024)

Molecule Maker Lab Institute: Accelerating, advancing, and democratizing molecular innovation. - Martin D. Burke; Scott E. Denmark; Ying Diao; Jiawei Han 001; Rachel D. Switzky; Huimin Zhao 007 (AI Mag., 2024)

FARM: Functional Group-Aware Representations for Small Molecules. - Thao Nguyen; Kuan-Hao Huang; Ge Liu; Martin D. Burke; Ying Diao; Heng Ji 001 (CoRR, 2024)

Closed-loop transfer enables artificial intelligence to yield chemical knowledge. - Nicholas H. Angello; David M. Friday; Changhyun Hwang; Seungjoo Yi; Austin H. Cheng; Tiara Torres-Flores; Edward R. Jira; Wesley Wang; Alán Aspuru-Guzik; Martin D. Burke; Charles M. Schroeder; Ying Diao; et al. (Nat., 2024)

TorchAmi: Generalized CPU/GPU implementation of algorithmic matsubara integration. - Martin D. Burke; J. P. F. LeBlanc (Comput. Phys. Commun., 2025)

mCLM: A Function-Infused and Synthesis-Friendly Modular Chemical Language Model. - Carl Edwards; Chi Han; Gawon Lee; Thao Nguyen; Bowen Jin; Chetan Prasad; Sara Szymkuc; Bartosz A. Grzybowski; Ying Diao; Jiawei Han 001; Ge Liu; Hao Peng 009; et al. (CoRR, 2025)