Proposes generative pseudo-force fields trained on quadratic pseudo-potentials from noisy equilibria as a time-step-agnostic diffusion variant for efficient molecular conformation generation with high validity on QM9.
Hajduk and Jonathan Greer
2 Pith papers cite this work, alongside 1,048 external citations. Polarity classification is still indexing.
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Q-SFD, a QUBO formulation for simultaneous fragment docking with an added inter-fragment distance term, approximately doubles top-1 recovery of reconstruction-feasible pose pairs and places at least one feasible pair in the top-5 for over 90% of benchmark cases without losing pose accuracy.
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Generative Pseudo-Force Fields for Molecular Generation
Proposes generative pseudo-force fields trained on quadratic pseudo-potentials from noisy equilibria as a time-step-agnostic diffusion variant for efficient molecular conformation generation with high validity on QM9.
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Simultaneous Fragment Docking for Geometrically Linkable Pose Pairs
Q-SFD, a QUBO formulation for simultaneous fragment docking with an added inter-fragment distance term, approximately doubles top-1 recovery of reconstruction-feasible pose pairs and places at least one feasible pair in the top-5 for over 90% of benchmark cases without losing pose accuracy.