3 papers
cs.CL2026
AskChem: Claim-Centered Infrastructure for Chemistry Literature Synthesis
Bing Yan, Gregory Wolfe, Stefano Martiniani +1
Chemistry literature synthesis often requires assembling specific findings scattered across many publications, yet existing literature-search systems primarily return ranked docume…
cs.LG2024
Non-convolutional Graph Neural Networks
Yuanqing Wang, Kyunghyun Cho
Rethink convolution-based graph neural networks (GNN) -- they characteristically suffer from limited expressiveness, over-smoothing, and over-squashing, and require specialized spa…
physics.chem-ph2024
On the design space between molecular mechanics and machine learning force fields
Yuanqing Wang, Kenichiro Takaba, Michael S. Chen +14
A force field as accurate as quantum mechanics (QM) and as fast as molecular mechanics (MM), with which one can simulate a biomolecular system efficiently enough and meaningfully e…