| Chemprop: a machine learning package for chemical property prediction E Heid, KP Greenman, Y Chung, SC Li, DE Graff, FH Vermeire, H Wu, ... Journal of Chemical Information and Modeling 64 (1), 9-17, 2023 | 188 | 2023 |
| Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back BA Koscher, RB Canty, MA McDonald, KP Greenman, CJ McGill, ... Science 382 (6677), eadi1407, 2023 | 68 | 2023 |
| Proton-conductive cerium-based metal–organic frameworks WH Ho, SC Li, YC Wang, TE Chang, YT Chiang, YP Li, CW Kung ACS Applied Materials & Interfaces 13 (46), 55358-55366, 2021 | 35 | 2021 |
| Diels–Alder Conversion of Acrylic Acid and 2,5‐Dimethylfuran to para‐Xylene Over Heterogeneous Bi‐BTC Metal‐Organic Framework Catalysts Under Mild … JY Yeh, SS Chen, SC Li, CH Chen, T Shishido, DCW Tsang, Y Yamauchi, ... Angewandte Chemie 133 (2), 634-639, 2021 | 33 | 2021 |
| Understanding the catalytic activity of microporous and mesoporous zeolites in cracking by experiments and simulations SC Li, YC Lin, YP Li Catalysts 11 (9), 1114, 2021 | 22 | 2021 |
| When do quantum mechanical descriptors help graph neural networks to predict chemical properties? SC Li, H Wu, A Menon, KA Spiekermann, YP Li, WH Green Journal of the American Chemical Society 146 (33), 23103-23120, 2024 | 14 | 2024 |
| Quantum mechanical calculations for biomass valorization over metal‐organic frameworks (MOFs) JY Yeh, SC Li, CH Chen, KCW Wu, YP Li Chemistry–An Asian Journal 16 (9), 1049-1056, 2021 | 11 | 2021 |
| Developing machine learning models for accurate prediction of radiative efficiency of greenhouse gases B Muthiah, SC Li, YP Li Journal of the Taiwan Institute of Chemical Engineers 151, 105123, 2023 | 6 | 2023 |
| Comparative analysis of uncoupled mode approximations for molecular thermochemistry and kinetics SC Li, YC Lin, YP Li Journal of Chemical Theory and Computation 18 (11), 6866-6877, 2022 | 5 | 2022 |
| Integrating machine learning and large language models to advance exploration of electrochemical reactions Z Zheng, F Florit, B Jin, H Wu, SC Li, KY Nandiwale, CA Salazar, ... Angewandte Chemie, e202418074, 2024 | 2 | 2024 |
| Tailoring Parameters for QM/MM Simulations: Accurate Modeling of Adsorption and Catalysis in Zirconium-Based Metal-Organic Frameworks YC Kao, YM Wang, JY Yeh, SC Li, KCW Wu, LC Lin, YP Li | 1 | 2024 |
| ASKCOS: an open source software suite for synthesis planning Z Tu, SJ Choure, MH Fong, J Roh, I Levin, K Yu, JF Joung, N Morgan, ... arXiv preprint arXiv:2501.01835, 2025 | | 2025 |
| Advancing Molecular Property Prediction and Chemical Reactivity Understanding through High-Throughput Quantum Chemistry and Graph Neural Networks H Wu, HW Pang, J Zheng, JW Burns, X Dong, SC Li, S Biswas, ... 2024 AIChE Annual Meeting, 2024 | | 2024 |
| Application of the Digital Annealer Unit in Optimizing Chemical Reaction Conditions for Enhanced Production Yields SC Li, PH Wang, JW Su, WY Chiang, SH Huang, YC Lin, CH Ou, ... arXiv preprint arXiv:2407.17485, 2024 | | 2024 |
| Chemprop: Property Prediction, Uncertainty Quantification, Software Development, and Benchmarking E Heid, KP Greenman, Y Chung, SC Li, DE Graff, FH Vermeire, H Wu, ... Optical Property Prediction and Molecular Discovery through Multi-Fidelity …, 2024 | | 2024 |
| Quantumpioneer: Self-Evolving Machine for High-Throughput Automated Potential Energy Surface Exploration and Closed-Loop Chemical Reactivity Discovery H Wu, HW Pang, X Dong, JW Burns, K Spiekermann, A Menon, J Zheng, ... 2023 AIChE Annual Meeting, 2023 | | 2023 |
| Assessing the Impact of Quantum Mechanical Descriptors on D-Mpnn Performance for Chemical Property Prediction SC Li, A Menon, H Wu, K Spiekermann, W Green 2023 AIChE Annual Meeting, 2023 | | 2023 |
| Cover Feature: Quantum Mechanical Calculations for Biomass Valorization over Metal‐Organic Frameworks (MOFs)(Chem. Asian J. 9/2021) JY Yeh, SC Li, CH Chen, KCW Wu, YP Li Chemistry–An Asian Journal 16 (9), 1026-1026, 2021 | | 2021 |
| Innentitelbild: Diels–Alder Conversion of Acrylic Acid and 2, 5‐Dimethylfuran to para‐Xylene Over Heterogeneous Bi‐BTC Metal‐Organic Framework Catalysts Under Mild Conditions … JY Yeh, SS Chen, SC Li, CH Chen, T Shishido, DCW Tsang, Y Yamauchi, ... Angewandte Chemie 133 (2), 2021 | | 2021 |
| Inside Cover: Diels–Alder Conversion of Acrylic Acid and 2,5‐Dimethylfuran to para‐Xylene Over Heterogeneous Bi‐BTC Metal‐Organic Framework Catalysts … JY Yeh, SS Chen, SC Li, CH Chen, T Shishido, DCW Tsang, Y Yamauchi, ... Angewandte Chemie International Edition 60 (2), 514-514, 2021 | | 2021 |
