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Found 3 papers, 3 papers with code
DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces
The autoregressive generation process proceeds from the protein N-terminus to C-terminus in a residue-by-residue fashion conditioned on the C{\alpha} trace and previously backmapped backbone and side chain atoms within the local neighborhood.
DEL-Dock: Molecular Docking-Enabled Modeling of DNA-Encoded Libraries
Computational models have been deployed to learn the latent binding affinities that are correlated to the sequenced count data; however, this correlation is often obfuscated by various sources of noise introduced in its complicated data-generation process.
Discovery of Self-Assembling $π$-Conjugated Peptides by Active Learning-Directed Coarse-Grained Molecular Simulation
Electronically-active organic molecules have demonstrated great promise as novel soft materials for energy harvesting and transport.
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