Aaron T. Frank's repositories
Active-learning-with-BERT
Molecular Property Prediction using Pretrained-BERT and Bayesian Active Learning: A Data-Efficient Approach to Drug Design
boltz
Official repository for the Boltz-1 biomolecular interaction model
chai-lab
Chai-1, SOTA model for biomolecular structure prediction
cosolvkit
CosolvKit is a versatile tool for cosolvent MD preparation and analysis
DrugFlow
Multi-domain Distribution Learning for De Novo Drug Design
FeNNol
Force-field-enhanced Neural Networks optimized library
flexdock
Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)
fpocketR
Program to find drug-like RNA-ligand binding pockets.
gt4sd-core
GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.
hermessmiles
A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of matching structures.
IntFold
IntFold: A Controllable Foundation Model for General and Specialized Biomolecular Structure Prediction.
LarmorD_New
RNA and now Protein Chemical Shifts Predictor
modelforge
Central repository for biomolecular foundation models with shared trainers and pipeline components
molecule-mcp
A model-context-protocol server for molecules.
molli
Molecular Library Toolbox
OpenMMDL
Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
PLACER
PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.
react-ot
React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate deterministic transition state structures from reactants and products.
rnamigos2
Rapid structure-based virtual screening for RNA targets.
RNAsmol
RNA-ligand scoring model
SPRank
Knowledge-based scoring function for RNA-ligand binding mode predictoin and virtual screening
streamd
Automate MD associated calculations
Wang_dataset_SQM
Additional poses and SQM scoring results for the Wang 2015 dataset of protein-ligand complexes