309 citations · 1.2k across the 21 of their papers we have counts for
22 papers
AI-driven ionic liquid discovery with unified chemical intelligence
Yuqi Yin, Yibo Fu, Siyuan Wang +10
The rational discovery of functional solvents remains challenging because macroscopic solvent behaviors emerge from complex many-body interactions across vast chemical spaces. Ioni…
Efficient and Precise Force Field Optimization for Biomolecules Using DPA-2
Junhan Chang, Duo Zhang, Yuqing Deng +5
Molecular simulations are essential tools in computational chemistry, enabling the prediction and understanding of molecular interactions and thermodynamic properties of biomolecul…
SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learning
Hongfei Wu, Lijun Wu, Guoqing Liu +3
In this paper, we develop SE3Set, an SE(3) equivariant hypergraph neural network architecture tailored for advanced molecular representation learning. Hypergraphs are not merely an…
Accelerating Kinetics with Time-reversal Path Sampling
Zhirong Liu
In comparison to numerous enhanced sampling methods for equilbrium thermodynamics, accelerating simulations for kinetics and nonequilibrium statistics are relatively rare and less…
Control of phase ordering and elastic properties in phase field crystals through three-point direct correlation
Zi-Le Wang, Zhirong Liu, Wenhui Duan +1
Effects of three-point direct correlation on properties of the phase field crystal (PFC) modeling are examined, for the control of various ordered and disordered phases and their c…
Reversible Upper Confidence Bound Algorithm to Generate Diverse Optimized Candidates
Bin Chong, Yingguang Yang, Zi-Le Wang +2
Most algorithms for the multi-armed bandit problem in reinforcement learning aimed to maximize the expected reward, which are thus useful in searching the optimized candidate with…