pnnl / mol_dgnn
Molecular Dynamic Graph Neural Network
☆19Updated 3 years ago
Alternatives and similar repositories for mol_dgnn:
Users that are interested in mol_dgnn are comparing it to the libraries listed below
- ☆17Updated 4 years ago
- Tree Search Molecular Dynamics Simulation☆10Updated 5 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆23Updated 2 months ago
- Comparing graph representations for molecular features prediction☆24Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- ☆13Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- ☆13Updated last year
- ☆12Updated 4 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆33Updated last week
- ☆21Updated 5 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆29Updated 9 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆26Updated 9 months ago
- This repo contains the codes to run solvation free energy prediction.☆11Updated 2 years ago
- ☆25Updated last year
- Geometric super-resolution for molecular geometries☆40Updated 2 years ago
- ☆12Updated 3 years ago
- Accelerated sampling framework with autoencoder-based method☆23Updated 5 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆11Updated 5 years ago
- ☆12Updated 6 years ago
- Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling☆15Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 6 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated this week
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- Evolutionary algorithm for the optimization of molecular properties☆55Updated 2 months ago
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 4 years ago