How to use Bootstrap with Flask - Free Sample | AppSeed

This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.

Molecular bloom filter tool

List of Molecular and Material design using Generative AI and Deep Learning

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

Calculation of interatomic interactions in molecular structures

A brief tutorial explaining how to use Psi4's Symmetry-Adapted Perturbation Theory (SAPT) code to analyze intermolecular interactions.

Combining Psi4 and Numpy for education and development.

Predict the structure of immune receptor proteins

🧑‍🏫 60+ Implementations/tutorials of deep learning papers with side-by-side notes 📝; including transformers (original, xl, switch, feedback, vit, ...), optimizers (adam, adabelief, sophia, ...), ga…

Message Passing Neural Networks for Molecule Property Prediction

Deep learning for compound price prediction

BioPhi is an open-source antibody design platform. It features methods for automated antibody humanization (Sapiens), humanness evaluation (OASis) and an interface for computer-assisted antibody se…

✌🏻 Antigen-Specific Antibody Design and Optimization with Diffusion-Based Generative Models for Protein Structures (NeurIPS 2022)

A comprehensive toolkit for predicting free energies

Explainer for black box models that predict molecule properties

A curated list of Cheminformatics libraries and software.

Uni-Dock: a GPU-accelerated molecular docking program

Code for the ProteinMPNN paper

A generative model for programmable protein design

Listing of papers about machine learning for proteins.

Differentiate all the things!

OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method

Perform stability tests for Neural Network Potentials

SchNetPack - Deep Neural Networks for Atomistic Systems