3 papers
cs.LG2025
Molecule Graph Networks with Many-body Equivariant Interactions
Zetian Mao, Chuan-Shen Hu, Jiawen Li +5
Message passing neural networks have demonstrated significant efficacy in predicting molecular interactions. Introducing equivariant vectorial representations augments expressivity…
physics.optics2025
Inverse Design of Metamaterials with Manufacturing-Guiding Spectrum-to-Structure Conditional Diffusion Model
Jiawen Li, Jiang Guo, Yuanzhe Li +9
Metamaterials are artificially engineered structures that manipulate electromagnetic waves, having optical properties absent in natural materials. Recently, machine learning for th…
cond-mat.mtrl-sci2025
CRYSIM: Prediction of Symmetric Structures of Large Crystals with GPU-based Ising Machines
Chen Liang, Diptesh Das, Jiang Guo +3
Solving black-box optimization problems with Ising machines is increasingly common in materials science. However, their application to crystal structure prediction (CSP) is still i…