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cs.LG2025
OXtal: An All-Atom Diffusion Model for Organic Crystal Structure Prediction
Emily Jin, Andrei Cristian Nica, Mikhail Galkin +8
Accurately predicting experimentally realizable 3D molecular crystal structures from their 2D chemical graphs is a long-standing open challenge in computational chemistry called cr…
cs.LG2025
GraphBench: Next-generation graph learning benchmarking
Timo Stoll, Chendi Qian, Ben Finkelshtein +16
Machine learning on graphs has made substantial progress across domains such as molecular property prediction and chip design. Yet benchmarking practices remain fragmented, often r…