2 papers
cond-mat.mtrl-sci2026
A chemical language model for reticular materials design
Dhruv Menon, Vivek Singh, Xu Chen +7
Reticular chemistry has enabled the synthesis of tens of thousands of metal-organic frameworks (MOFs), yet the discovery of new materials still relies largely on intuition-driven l…
cs.LG2024
A Multi-Grained Symmetric Differential Equation Model for Learning Protein-Ligand Binding Dynamics
Shengchao Liu, Weitao Du, Hannan Xu +8
In drug discovery, molecular dynamics (MD) simulation for protein-ligand binding provides a powerful tool for predicting binding affinities, estimating transport properties, and ex…