Alternatives and similar repositories for mdlearn

Users that are interested in mdlearn are comparing it to the libraries listed below

• atomicarchitects / symphony
  [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation
  ☆28Updated 11 months ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆47Updated 4 years ago
• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆42Updated 3 years ago
• tiwarylab / simple-diffusion
  Demo of diffusion models #DDPM applied to molecular dynamics of small peptide
  ☆14Updated 2 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆40Updated 3 years ago
• gerkone / painn-jax
  PaiNN in jax
  ☆11Updated last year
• compsciencelab / torchmd-exp
  Implementation of Differentiable Molecular Simulations with torchMD.
  ☆16Updated 2 years ago
• bytedance / OpenMM-Python-Force
  Run OpenMM with forces provided by any Python program
  ☆38Updated last year
• zrqiao / torch-gauge
  A light-weight PyTorch extension for equivariant deep learning
  ☆18Updated 11 months ago
• ACEsuit / mace-layer
  Higher order equivariant graph neural networks for 3D point clouds
  ☆46Updated 2 years ago
• MDAnalysis / membrane-curvature
  MDAnalysis tool to calculate membrane curvature.
  ☆35Updated 6 months ago
• wwang2 / ML4MolEng
  Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).
  ☆15Updated 4 years ago
• noegroup / flowm
  Flow-matching for coarse graining of miniproteins.
  ☆19Updated 3 years ago
• tiwarylab / DDPM_REMD
  Denoising diffusion probabilistic models for replica exchange
  ☆25Updated 3 years ago
• markovmodel / pyemma-workshop
  ☆32Updated 3 years ago
• torchmd / torchmd-protein-thermodynamics
  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
  ☆91Updated last year
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆25Updated 4 months ago
• microsoft / timewarp
  Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.
  ☆59Updated last year
• openmm / openmm-xtb
  OpenMM plugin to interface with XTB
  ☆19Updated 3 months ago
• chemle / emle-engine
  An engine for electrostatic ML embedding for multiscale modelling.
  ☆26Updated 3 weeks ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆21Updated last year
• ncfrey / litmatter
  Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
  ☆75Updated 2 years ago
• noegroup / bgmol
  Molecular mechanics systems and simulation data
  ☆19Updated last year
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆28Updated 5 months ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated 2 weeks ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆42Updated 3 years ago
• choderalab / modelforge
  Infrastructure to implement and train NNPs
  ☆23Updated 2 weeks ago
• gmum / graph-representations
  Comparing graph representations for molecular features prediction
  ☆24Updated 2 years ago