Pinned Repositories
Atomistic-Adversarial-Attacks
Code for performing adversarial attacks on atomistic systems using NN potentials
Coarse-Graining-Auto-encoders
GenZProt
geom
GEOM: Energy-annotated molecular conformations
GLAMOUR
Graph Learning over Macromolecule Representations
NeuralForceField
Neural Network Force Field based on PyTorch
PatentChem
Downloads USPTO patents and finds molecules related to keyword queries
peptimizer
Peptide optimization with Machine Learning
surface-sampling
MCMC-based algorithm for sampling surface reconstructions
uvvisml
Predict optical properties of molecules with machine learning.
Learning Matter @ MIT's Repositories
learningmatter-mit/Coarse-Graining-Auto-encoders
learningmatter-mit/Deep-Drug-Coder
Designing organic photoelectronic molecules with descriptor conditional recurrent neural networks
learningmatter-mit/gulpy
Python interface for the General Utility Lattice Program (GULP)
learningmatter-mit/T-NFF
Temperature transferable dual graph convolutional neural network for coarse grained molecular dynamics simulations.
learningmatter-mit/MLElectrolytes
DFT Electrolyte dataset
learningmatter-mit/Zeolite-Binding-Benchmark
Data for the article "Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites"
learningmatter-mit/Zeolite-Repurposing-Templates
Code to reproduce the plots from the paper "Repurposing Templates for Zeolite Synthesis from Simulations and Data Mining"