ramanathanlab / mdlearn

Related projects ⓘ

Alternatives and complementary repositories for mdlearn

• noegroup / bgmol
  Molecular mechanics systems and simulation data
  ☆15Updated 5 months ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆42Updated 2 years ago
• noegroup / flowm
  Flow-matching for coarse graining of miniproteins.
  ☆14Updated last year
• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆37Updated 2 years ago
• zrqiao / torch-gauge
  A light-weight PyTorch extension for equivariant deep learning
  ☆15Updated 2 months ago
• ACEsuit / mace-layer
  Higher order equivariant graph neural networks for 3D point clouds
  ☆33Updated last year
• tummfm / jax-dimenet
  Jax / Haiku implementation of DimeNet++.
  ☆18Updated 2 years ago
• torchmd / torchmd-protein-thermodynamics
  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
  ☆73Updated last year
• rochesterxugroup / DSGPM
  Deep Supervised Graph Partitioning Model
  ☆14Updated 3 years ago
• markovmodel / pyemma-workshop
  ☆26Updated 2 years ago
• tiwarylab / DDPM_REMD
  Denoising diffusion probabilistic models for replica exchange
  ☆21Updated 2 years ago
• noegroup / reform
  A simple implementation of replica exchange MD simulations for OpenMM.
  ☆23Updated 3 years ago
• aspuru-guzik-group / group-selfies
  ☆51Updated last year
• spiwokv / anncolvar
  Collective variables by artificial neural networks
  ☆9Updated 2 years ago
• tiwarylab / DynamicsAE
  A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.
  ☆17Updated last year
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆19Updated 5 months ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆42Updated last year
• risilab / cormorant
  Codebase for Cormorant Neural Networks
  ☆59Updated 2 years ago
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆21Updated 2 months ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆32Updated 2 years ago
• vict0rsch / faenet
  ☆33Updated last year
• MDAnalysis / membrane-curvature
  MDAnalysis tool to calculate membrane curvature.
  ☆29Updated 2 months ago
• wwang2 / ML4MolEng
  Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).
  ☆14Updated 3 years ago
• ibayashi-hikaru / allegro-legato
  Robust NN MD simulator
  ☆19Updated last year
• gmum / graph-representations
  Comparing graph representations for molecular features prediction
  ☆21Updated last year
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated last year
• tiwarylab / simple-diffusion
  Demo of diffusion models #DDPM applied to molecular dynamics of small peptide
  ☆13Updated 9 months ago
• mirunacrt / synflownet
  A GFlowNet with a chemical synthesis action space.
  ☆31Updated 3 weeks ago
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆30Updated 8 months ago
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆29Updated 11 months ago