4 citations · 5 across the 5 of their papers we have counts for
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…
Autonomous computational catalysis through an agentic research system
Honghao Chen, Jiangjie Qiu, Yi Shen Tew +1
Autonomous agents are beginning to transform scientific research from tool-assisted workflows toward self-sustaining discovery processes. Computational catalysis provides a represe…
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…
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…
AutoMat: Enabling Automated Crystal Structure Reconstruction from Microscopy via Agentic Tool Use
Yaotian Yang, Yiwen Tang, Yizhe Chen +14
Reconstructing atomistic crystal structures from a single noisy STEM projection is an ill-posed inverse problem: multiple lattices can explain similar contrast, and purely feed-for…