jbalma / pharml
PharML is a framework for predicting compound affinity for protein structures. It utilizes a novel Molecular-Highway Graph Neural Network (MH-GNN) architecture based on state-of-the-art techniques in deep learning. This repository contains the visualization, preprocessing, training, and inference code written in Python and C. In addition, we pro…
☆13Updated 4 years ago
Alternatives and similar repositories for pharml:
Users that are interested in pharml are comparing it to the libraries listed below
- TFN layers built using Tensorflow 2☆13Updated 3 years ago
- PointNet for Deep Rank: protein-protein interaction scoring using neural networks☆9Updated 4 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- Python framework for multi-parameter optimization and evaluation of protein folding models☆16Updated 3 years ago
- ☆12Updated 10 years ago
- Implementation of "Semi-supervised learning of hierarchical representations of molecules using neural message passing" (arXiv:1711.10168)☆14Updated 6 years ago
- A lightweight ab initio molecular dynamics simulation program☆42Updated 11 months ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- MaxEnt code for fitting simulation outcomes/statistical models to observations☆16Updated 2 years ago
- Modeling and Bayesian analysis of fluorescence and absorbance assays.☆18Updated 3 years ago
- funsies is a lightweight workflow engine 🔧☆41Updated 3 years ago
- Python tools for VMD☆10Updated 6 years ago
- An experimental repo for experimenting with PyTorch models☆35Updated 2 years ago
- Build scripts for PyTorch @ NERSC☆11Updated last month
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆11Updated 4 years ago
- ☆31Updated 6 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆9Updated 5 years ago
- CH485 - Artificial Intelligence and Chemistry☆14Updated 5 years ago
- A light-weight PyTorch extension for equivariant deep learning☆15Updated last month
- Misc. codes for DGL practice☆9Updated 5 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆28Updated 3 years ago
- Graph Learning over Macromolecule Representations☆21Updated 2 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆30Updated last year
- Tutorial notebooks for SciFM24☆11Updated 11 months ago
- JupyterLab extension for py3Dmol☆19Updated 3 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- HiCOPS: Computational framework for peptide identification from MS data through accelerated database search☆10Updated 2 years ago
- ☆21Updated 4 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆20Updated last year
- Quantum Chemistry is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew …☆18Updated 2 years ago