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RFdiffusion3
An all-atom diffusion model for de novo design of proteins and biomolecular binders under complex constraints.
GIST (Grid Inhomogeneous Solvation Theory)
GIST (Grid Inhomogeneous Solvation Theory) post-processes an explicit-solvent MD trajectory to map solvation structure and thermodynamics (water density g_O/g_H, solute-water and water-water energies, translational/orientational entropies, dipole and order parameters) onto a user-defined 3D voxel grid; gistpp then post-processes those maps to integrate thermodynamics over regions of interest such as a ligand-defined binding pocket.
OpenConf
A conformer generator for drug-like molecules: uses torsional Monte Carlo moves to quickly generate diverse ensembles, uses RDKit/MMFF94s throughout, and runs fast enough for large-scale workflows.
RetroChimera
RetroChimera is a frontier retrosynthesis model, built upon ensembling two novel components with complementary inductive biases (template-based NeuralLoc / RetroChimeraEdit and SMILES-transformer R-SMILES 2 / RetroChimeraDeNovo).
OligoAI
OligoAI predicts the in-vitro knockdown efficacy (percent inhibition) of RNase H1-mediated gapmer antisense oligonucleotides (ASOs).
RFDpoly
A diffusion-based ML model for de novo design of DNA, RNA, proteins, and mixed assemblies.