Alternatives and similar repositories for OM-TPS

Users that are interested in OM-TPS are comparing it to the libraries listed below

• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆50Updated 2 years ago
• atomicarchitects / symphony
  [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation
  ☆23Updated 4 months ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆111Updated 8 months ago
• noegroup / flowm
  Flow-matching for coarse graining of miniproteins.
  ☆18Updated 2 years ago
• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆41Updated 3 years ago
• tiwarylab / DDPM_REMD
  Denoising diffusion probabilistic models for replica exchange
  ☆24Updated 3 years ago
• tummfm / jax-dimenet
  Jax / Haiku implementation of DimeNet++.
  ☆18Updated 3 years ago
• olsson-group / ito
  ☆13Updated last year
• microsoft / timewarp
  Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.
  ☆54Updated 10 months ago
• torchmd / torchmd-protein-thermodynamics
  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
  ☆85Updated 5 months ago
• 20171130 / Equivariant-NN-Zoo
  A library for building equivariant neural networks and a zoo of implementations & examples.
  ☆32Updated 2 years ago
• ACEsuit / mace-layer
  Higher order equivariant graph neural networks for 3D point clouds
  ☆40Updated 2 years ago
• vict0rsch / faenet
  ☆34Updated 5 months ago
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆20Updated last year
• learningmatter-mit / GenZProt
  ☆27Updated last year
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆46Updated 3 years ago
• valence-labs / OpenQDC
  Repository of Quantum Datasets Publicly Available
  ☆49Updated 3 weeks ago
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆73Updated 2 months ago
• yuyangw / Denoise-Pretrain-ML-Potential
  Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…
  ☆14Updated last year
• kyonofx / mlcgmd
  [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks
  ☆71Updated last year
• thorben-frank / euclidean_fast_attention
  Implementation of the Euclidean fast attention (EFA) algorithm
  ☆55Updated last week
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆105Updated last week
• microsoft / two-for-one-diffusion
  This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…
  ☆62Updated last year
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆16Updated 2 months ago
• plainerman / Variational-Doob
  Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling
  ☆49Updated 3 months ago
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆35Updated last year
• zrqiao / torch-gauge
  A light-weight PyTorch extension for equivariant deep learning
  ☆17Updated 4 months ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆59Updated 8 months ago
• Ferg-Lab / DiAMoNDBack
  DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces
  ☆19Updated 2 months ago
• ncfrey / litmatter
  Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
  ☆72Updated last year