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:
- JAXChem is a JAX-based deep learning library for complex and versatile chemical modeling☆81Updated 5 years ago
- OpenMM Metal Plugin☆17Updated last year
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- A lightweight ab initio molecular dynamics simulation program☆46Updated last year
- ☆12Updated 11 years ago
- Distributed PyTorch implementation of multi-headed graph convolutional neural networks☆98Updated last week
- Virtual screening and cheminformatics utilities☆14Updated 9 years ago
- Course titled Practical Machine Learning on Graphs☆45Updated 5 years ago
- The Forward-Forward Algorithm for Drug Discovery☆34Updated 3 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Updated 4 years ago
- ☆12Updated 3 years ago
- A Cuda/Thrust implementation of fingerprint similarity searching☆110Updated last year
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆11Updated 6 years ago
- Dock Multiple Ligands with AutoDock Vina with one Command☆11Updated 8 years ago
- TFN layers built using Tensorflow 2☆13Updated 4 years ago
- ☆11Updated 6 years ago
- HiCOPS: Computational framework for peptide identification from MS data through accelerated database search☆10Updated 2 years ago
- Searching for structural similarities across billions of molecules in milliseconds☆95Updated 2 months ago
- ☆31Updated 7 years ago
- RADICAL Ensemble Toolkit☆29Updated 2 months ago
- See http://dx.doi.org/10.1039/C7SC04156J for more details☆11Updated 2 years ago
- ☆10Updated 5 years ago
- An experimental repo for experimenting with PyTorch models☆36Updated 2 years ago
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆22Updated 8 years ago
- MaxEnt code for fitting simulation outcomes/statistical models to observations☆16Updated 3 years ago
- Generative Pretrained Autoregressive Transformer Graph Neural Network applied to the Analysis and Discovery of Materials☆16Updated 2 years ago
- AI Training Series Material☆38Updated 3 months ago
- ☆21Updated 5 years ago
- Implementation of "Semi-supervised learning of hierarchical representations of molecules using neural message passing" (arXiv:1711.10168)☆14Updated 7 years ago
- Python framework for multi-parameter optimization and evaluation of protein folding models☆17Updated 4 years ago