GLaD: Synergizing Molecular Graphs and Language Descriptors for Enhanced Power Conversion Efficiency Prediction in Organic Photovoltaic Devices. - Thao Nguyen; Tiara Torres-Flores; Changhyun Hwang; Carl Edwards; Ying Diao; Heng Ji 001 (CIKM, 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)

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)