11 citations · 11 across the 6 of their papers we have counts for
7 papers
Autonomous discovery of new structure-plausibility laws for explainable and rapid crystal diagnosis and screening
Zhilong Song, Lixue Cheng
Crystal generators and tool-using agents propose structures faster than density functional theory (DFT) energy and phonon calculations or experiments can assess them. Deciding whic…
Autonomous heterogeneous catalyst discovery with a self-evolving multi-agent digital twin
Zhilong Song, Zongmin Zhang, Lixue Cheng
Theoretical heterogeneous catalysis promises rapid catalyst discovery, yet computational and machine-learning predictions often deviate from experiment and stay confined to narrow…
AdsMind: A Physics-Grounded Multi-Agent System for Self-Correcting Discovery of Adsorption Configurations on Heterogeneous Catalyst Surfaces
Zongmin Zhang, Yuyang Lou, Bowen Zhang +6
Identifying the lowest-energy surface-adsorbate configuration is critical for modeling heterogeneous catalysis, yet exhaustive exploration with ab initio calculations is computatio…
A Survey of Neural Network Variational Monte Carlo from a Computing Workload Characterization Perspective
Zhengze Xiao, Xuanzhe Ding, Yuyang Lou +2
Neural Network Variational Monte Carlo (NNVMC) has emerged as a promising paradigm for solving quantum many-body problems by combining variational Monte Carlo with expressive neura…
Physics-grounded generative design of inherently stable, novel and controllable crystal structures
Zhilong Song, Qionghua Zhou, Chongyi Ling +3
Generative inverse design is reshaping the discovery of functional crystalline materials. Yet current generative models face challenges in simultaneously achieving stability, novel…
An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking
Adam Foster, Zeno Schätzle, P. Bernát Szabó +7
Reliable description of bond breaking remains a major challenge for quantum chemistry due to the multireference character of the electronic structure in dissociating species. Multi…
Highly Accurate Real-space Electron Densities with Neural Networks
Lixue Cheng, P. Bernát Szabó, Zeno Schätzle +7
Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extractio…