jbalma / pharmlLinks
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 5 years ago
Alternatives and similar repositories for pharml
Users that are interested in pharml are comparing it to the libraries listed below
Sorting:
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- ☆12Updated 10 years ago
- JAXChem is a JAX-based deep learning library for complex and versatile chemical modeling☆81Updated 5 years ago
- ☆12Updated 3 years ago
- TFN layers built using Tensorflow 2☆13Updated 4 years ago
- Distributed PyTorch implementation of multi-headed graph convolutional neural networks☆94Updated 2 weeks ago
- Python framework for multi-parameter optimization and evaluation of protein folding models☆17Updated 4 years ago
- A Cuda/Thrust implementation of fingerprint similarity searching☆108Updated last year
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆39Updated 11 months ago
- ☆21Updated 5 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Updated 4 years ago
- Virtual screening and cheminformatics utilities☆14Updated 9 years ago
- ☆11Updated 6 years ago
- An experimental repo for experimenting with PyTorch models☆36Updated 2 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆31Updated 2 years ago
- ☆31Updated 7 years ago
- Dock Multiple Ligands with AutoDock Vina with one Command☆11Updated 7 years ago
- OpenMM Metal Plugin☆17Updated last year
- Generative Pretrained Autoregressive Transformer Graph Neural Network applied to the Analysis and Discovery of Materials☆16Updated 2 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Updated 8 years ago
- A lightweight ab initio molecular dynamics simulation program☆45Updated last year
- ☆63Updated 6 years ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated 2 years ago
- Differentiate all the things!☆159Updated last month
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- Comparing graph representations for molecular features prediction☆24Updated 2 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- [ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation☆97Updated 2 years ago
- Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules☆58Updated 4 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Updated 3 years ago