FlowBack-Adjoint fine-tunes a flow-matching backmapping model with molecular mechanics energy gradients, reducing clashes and bond errors and producing lower-energy all-atom protein reconstructions.
Towards deep generative backmapping of coarse-grained molecular systems
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FlowBack-Adjoint: Physics-Aware and Energy-Guided Conditional Flow-Matching for All-Atom Protein Backmapping
FlowBack-Adjoint fine-tunes a flow-matching backmapping model with molecular mechanics energy gradients, reducing clashes and bond errors and producing lower-energy all-atom protein reconstructions.