wwang2 / ML4MolEngLinks
Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).
☆15Updated 4 years ago
Alternatives and similar repositories for ML4MolEng
Users that are interested in ML4MolEng are comparing it to the libraries listed below
Sorting:
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 6 months ago
- A light-weight PyTorch extension for equivariant deep learning☆18Updated 10 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 3 years ago
- Jax / Haiku implementation of DimeNet++.☆18Updated 3 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- ☆21Updated 2 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- https://arxiv.org/abs/2102.11439☆21Updated 4 years ago
- ☆35Updated 3 months ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- fast functionalisation of molecules☆37Updated 4 years ago
- Robust NN MD simulator☆21Updated 2 years ago
- Deep learning for molecules quantum chemistry properties prediction☆40Updated 4 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated 4 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆62Updated last year
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling☆17Updated 3 weeks ago
- Computational Chemistry☆24Updated 5 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Updated last year
- Repository of Quantum Datasets Publicly Available☆54Updated 6 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆49Updated 3 years ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆31Updated 3 years ago