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cs.LG2026
On the Design Space of Discrete Diffusion Online Adaptation for Molecular Optimization
Trevor Chen, Ariel Dai, Jason Yang +8
Molecular optimization often starts from a pretrained generative model that captures a broad prior over valid molecular structures. At test time, however, the goal is not to sample…
cs.LG2025★ 3 cited
Pearl: A Foundation Model for Placing Every Atom in the Right Location
Genesis Research Team, Alejandro Dobles, Nina Jovic +37
Accurately predicting the three-dimensional structures of protein-ligand complexes remains a fundamental challenge in computational drug discovery that limits the pace and success…