wwang2 / ML4MolEngLinks
Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).
☆14Updated 4 years ago
Alternatives and similar repositories for ML4MolEng
Users that are interested in ML4MolEng are comparing it to the libraries listed below
Sorting:
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 2 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated 3 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 9 months ago
- Jax / Haiku implementation of DimeNet++.☆18Updated 3 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- A light-weight PyTorch extension for equivariant deep learning☆17Updated 7 months ago
- ☆33Updated 5 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…☆34Updated 5 years ago
- Robust NN MD simulator☆20Updated 2 years ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 3 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 2 years ago
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Updated 3 weeks ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆24Updated 3 weeks ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆31Updated last year
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 10 months ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆22Updated 3 months ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning☆13Updated this week
- ☆20Updated 2 years ago
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆60Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 2 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆64Updated last week
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆34Updated last year
- An overview of literature that discusses the use of machine learning for atomistic simulations☆45Updated 2 years ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year