learningmatter-mit / Atomistic-Adversarial-Attacks

Related projects ⓘ

Alternatives and complementary repositories for Atomistic-Adversarial-Attacks

• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆33Updated 3 months ago
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆17Updated 2 years ago
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆30Updated 8 months ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆42Updated 2 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆43Updated this week
• zhenpengyao / Supramolecular_VAE
  ☆31Updated 4 years ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆18Updated 2 years ago
• whitead / symd
  N-Dimensional MD engine with symmetry group constraints written in C
  ☆43Updated 4 months ago
• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆33Updated 5 months ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆17Updated 4 years ago
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆23Updated 4 years ago
• a1k12 / moleculetda
  A framework for using topological data analysis to extract structure/symmetry from scientific systems.
  ☆26Updated 2 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆28Updated 2 years ago
• binghuang2018 / aqml
  Amons-based quantum machine learning for quantum chemistry
  ☆24Updated 2 years ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆40Updated last week
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• BingqingCheng / Mapping-the-space-of-materials-and-molecules
  ☆10Updated 4 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆33Updated 3 months ago
• atomistic-machine-learning / field_schnet
  ☆19Updated 2 years ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆23Updated 4 years ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆24Updated 11 months ago
• wwang2 / ML4MolEng
  Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).
  ☆14Updated 3 years ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆24Updated last year
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆66Updated 2 years ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆31Updated 2 weeks ago
• MaxH1996 / PaiNN-in-PyG
  Implementing PaiNN in Pytorch Geometric
  ☆12Updated 2 years ago
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆62Updated last year
• muhrin / milad
  Moment Invariants Local Atomic Descriptor
  ☆30Updated 3 months ago
• BlauGroup / HiPRGen
  ☆20Updated 2 weeks ago
• ibayashi-hikaru / allegro-legato
  Robust NN MD simulator
  ☆19Updated last year