Frank-LIU-520 / DeepMoleNetLinks
Deep learning for molecules quantum chemistry properties prediction
☆39Updated 4 years ago
Alternatives and similar repositories for DeepMoleNet
Users that are interested in DeepMoleNet are comparing it to the libraries listed below
Sorting:
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆64Updated 3 weeks ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 2 years ago
- AIMNet-NSE model☆46Updated last year
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- G-SchNet extension for SchNetPack☆61Updated 10 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Poltype 2: Automated Parameterization for AMOEBA☆49Updated this week
- ☆25Updated 2 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- ☆18Updated last year
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated 2 months ago
- A light-weight PyTorch extension for equivariant deep learning☆17Updated 7 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- Reinforced dynamics☆50Updated 6 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 4 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago
- ☆40Updated 2 weeks ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 3 months ago
- Fragment molecules for quantum mechanics torsion scans☆45Updated last month
- Example scripts using the CSD Python API☆80Updated last month
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆56Updated 3 years ago
- ☆18Updated last year
- ☆15Updated 4 years ago
- Implementing PaiNN in Pytorch Geometric☆15Updated 3 years ago