Alternatives and similar repositories for TDA_papers

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

• AlexDuvalinho / geometric-gnns
  List of Geometric GNNs for 3D atomic systems
  ☆119Updated last year
• risilab / cormorant
  Codebase for Cormorant Neural Networks
  ☆60Updated 3 years ago
• GenSI-THUAIR / MolFM
  Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"
  ☆41Updated last year
• akirasosa / pytorch-dimenet
  ☆27Updated 3 years ago
• shehzaidi / pre-training-via-denoising
  Official implementation of pre-training via denoising for TorchMD-NET
  ☆99Updated 2 years ago
• calvin-zcx / moflow
  MoFlow: an invertible flow model for generating molecular graphs
  ☆147Updated 2 years ago
• WillHua127 / mudiff
  ☆19Updated 2 years ago
• atomistic-machine-learning / G-SchNet
  G-SchNet - a generative model for 3d molecular structures
  ☆145Updated 2 years ago
• TUM-DAML / gemnet_pytorch
  GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆215Updated 2 years ago
• DeepGraphLearning / ConfGF
  Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).
  ☆172Updated 4 years ago
• GLAD-RUC / FastEGNN
  Source code of "Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes Learning"
  ☆29Updated 7 months ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆115Updated last year
• kyonofx / mlcgmd
  [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks
  ☆74Updated 2 years ago
• Xenadon / EquiTorch
  EquiTorch: A Modularized Package for Flexibly Constructing Equivariant GNNs Building upon Pytorch-Geometric
  ☆12Updated last year
• nyu-dl / dl4chem-mgm
  ☆69Updated 3 years ago
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆240Updated 3 years ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 4 years ago
• LongLee220 / KA-GNN
  This is the code of KA-GNN
  ☆87Updated 4 months ago
• divelab / MoleculeX
  ☆171Updated 3 years ago
• shamim-hussain / tgt
  Triplet Graph Transformer
  ☆50Updated 4 months ago
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆165Updated 3 years ago
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆65Updated 2 years ago
• gcorso / torsional-diffusion
  Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
  ☆279Updated last year
• chao1224 / Geom3D
  Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
  ☆132Updated last year
• qiangbo1222 / HierDiff
  Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D
  ☆50Updated 2 years ago
• biomed-AI / MolRep
  MolRep: A Deep Representation Learning Library for Molecular Property Prediction
  ☆129Updated last year
• keiradams / ChIRo
  Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"
  ☆56Updated 4 years ago
• pengxingang / MolDiff
  MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
  ☆82Updated last year
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆51Updated 3 years ago
• chao1224 / GeoSSL
  GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…
  ☆47Updated 2 years ago