UPEIChemistry / tensor-field-networksView external linksLinks
TFN layers built using Tensorflow 2
☆14Jul 15, 2021Updated 4 years ago
Alternatives and similar repositories for tensor-field-networks
Users that are interested in tensor-field-networks are comparing it to the libraries listed below
Sorting:
- J. Comp. Chem. 2020, 41, 790-799☆12Nov 21, 2019Updated 6 years ago
- Examples for the freud library.☆14Updated this week
- A trivial demo of chemical regioselectivity prediction via machine learning☆13May 22, 2024Updated last year
- For advanced physics-driven combined with neural network enhancement force field.☆17Feb 5, 2026Updated last week
- ☆17Jul 6, 2023Updated 2 years ago
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆18Dec 4, 2025Updated 2 months ago
- A package for density functional approximation using machine learning.☆27Sep 18, 2020Updated 5 years ago
- MoonDAO documentation, planning, project notes, and other reference material.☆11Jan 7, 2026Updated last month
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 2 years ago
- A reinforcement learning library for material and molecule optimization☆32Apr 4, 2024Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Dec 17, 2024Updated last year
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆68Nov 2, 2024Updated last year
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆11Feb 7, 2025Updated last year
- This code contributes to predict any properties (heat of formation and crystal data) from a DFT learning database by a supervised machine…☆10Aug 25, 2021Updated 4 years ago
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆40Feb 11, 2025Updated last year
- ☆158Sep 11, 2024Updated last year
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 2 years ago
- Canonical normalizing flows☆10Apr 30, 2019Updated 6 years ago
- Ontologies and Semantic Knowledge Representation in the Domain of Materials Science and Engineering☆11Oct 22, 2020Updated 5 years ago
- Multi-dimensional (generalized) Langevin equation☆11Sep 14, 2024Updated last year
- OPUS-Rota4: A Gradient-Based Protein Side-Chain Modeling Framework Assisted by Deep Learning-Based Predictors☆11Apr 14, 2022Updated 3 years ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- ParametrizANI - Fast, Accurate and Free Dihedral Parametrization in the Cloud with TorchANI☆22Jul 28, 2025Updated 6 months ago
- This repo contains data files and code used for tutorial MD00 at the MRS spring meeting 2023.☆13Mar 11, 2025Updated 11 months ago
- Easily deploy inference models to dev, test, and production at scale☆11Oct 3, 2023Updated 2 years ago
- Diffusion model for transition state prediction☆46Nov 30, 2023Updated 2 years ago
- Atom2Vec: a simple way to describe atoms for machine learning☆37Feb 23, 2024Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆41Feb 5, 2026Updated last week
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated this week
- Official Python implementation for paper: Probabilistic Conformal Prediction Using Conditional Random Samples☆10Jul 8, 2022Updated 3 years ago
- Stretch fits data for easy visualization☆14Nov 15, 2024Updated last year
- This publication on medium solves DL datasets with neural nets (Complete analysis of data sets)☆10Mar 24, 2023Updated 2 years ago
- DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, function…☆28Jan 30, 2026Updated 2 weeks ago
- Tool to compute bond and angle force field parameters with the Seminario method☆13Apr 15, 2018Updated 7 years ago
- Display PackedPose objects, Pose objects, or PDB files within a Jupyter notebook and Google Colab☆11Oct 16, 2022Updated 3 years ago
- ☆11Oct 10, 2024Updated last year
- An Obsidian plugin for web3 composition☆14Oct 28, 2024Updated last year
- dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning m…☆14Dec 18, 2025Updated last month
- mlmodels : Machine Learning and Deep Learning Model ZOO for Pytorch, Tensorflow, Keras, Gluon models...☆10Oct 23, 2020Updated 5 years ago