8 papers
ChemWorld: Programmable Chemical Worlds for Controlled and Replayable Agent Experimentation
Jiangjie Qiu, Yijun Li, Xiaonan Wang
Autonomous chemistry increasingly depends on environments in which agents can repeatedly act, observe, and adapt.Physical laboratories provide essential real-material evidence but…
DriftingMol: Decoder-Coupled Drift for One-Pass Property-Conditional Molecular Generation
Jiangjie Qiu, Yijun Li, Wentao Li +1
Property-conditional molecular generation should produce valid, diverse molecules while responding to continuous target values at low sampling cost. We introduce DriftingMol, a two…
CycleChemist: A Dual-Pronged Machine Learning Framework for Organic Photovoltaic Discovery
Hou Hei Lam, Jiangjie Qiu, Xiuyuan Hu +5
Organic photovoltaic (OPV) materials offer a promising path toward sustainable energy generation, but their development is limited by the difficulty of identifying high performance…
MoMa: A Modular Deep Learning Framework for Material Property Prediction
Botian Wang, Yawen Ouyang, Yaohui Li +8
Deep learning methods for material property prediction have been widely explored to advance materials discovery. However, the prevailing pre-train then fine-tune paradigm often fai…
AdsorbFlow: energy-conditioned flow matching enables fast and realistic adsorbate placement
Jiangjie Qiu, Wentao Li, Honghao Chen +2
Identifying low-energy adsorption geometries on catalytic surfaces is a practical bottleneck for computational heterogeneous catalysis: the difficulty lies not only in the cost of…
Bias as a Virtue: Rethinking Generalization under Distribution Shifts
Ruixuan Chen, Wentao Li, Jiahui Xiao +3
Machine learning models often degrade when deployed on data distributions different from their training data. Challenging conventional validation paradigms, we demonstrate that hig…