Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures" (NeurIPS 2020 Workshop)
☆73Nov 15, 2023Updated 2 years ago
Alternatives and similar repositories for MXMNet
Users that are interested in MXMNet are comparing it to the libraries listed below
Sorting:
- This repository implements Distilled Graph Attention Policy Networks (DGAPNs), a curiosity-driven reinforcement learning model to generat…☆21Jan 21, 2022Updated 4 years ago
- Heterogeneous Molecular Graph Neural Network☆28Sep 29, 2020Updated 5 years ago
- ☆10Nov 17, 2020Updated 5 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Apr 26, 2023Updated 2 years ago
- ☆27Dec 8, 2022Updated 3 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Oct 15, 2022Updated 3 years ago
- PaiNN in jax☆11Jan 14, 2025Updated last year
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆352Oct 3, 2023Updated 2 years ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆31Aug 9, 2022Updated 3 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆20Aug 30, 2022Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Nov 16, 2020Updated 5 years ago
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated last month
- ☆69May 11, 2022Updated 3 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆85May 6, 2022Updated 3 years ago
- Force field-inspired molecular representation learning model☆22Sep 26, 2023Updated 2 years ago
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆16Jan 12, 2021Updated 5 years ago
- Pytorch differentiable molecular dynamics☆184Sep 5, 2022Updated 3 years ago
- ☆166Mar 14, 2024Updated last year
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- Neural Network Force Field based on PyTorch☆285Feb 10, 2026Updated 3 weeks ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆216Apr 26, 2023Updated 2 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 2 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 3 years ago
- A Python package for calculating molecular features☆218Jan 9, 2026Updated last month
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆61Jul 16, 2023Updated 2 years ago
- A fast sampling and analysis tool for biomolecules☆16Jan 20, 2025Updated last year
- Implementing PaiNN in Pytorch Geometric☆14Mar 10, 2022Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Aug 3, 2021Updated 4 years ago
- A light-weight PyTorch extension for equivariant deep learning☆18Feb 20, 2025Updated last year
- Implementation of GEFA: Early Fusion Approach in Drug-Target Affinity Prediction☆22Sep 30, 2020Updated 5 years ago
- Reinforced dynamics☆52Mar 31, 2025Updated 11 months ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆67Nov 13, 2022Updated 3 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Apr 17, 2021Updated 4 years ago
- High level API for using machine learning models in OpenMM simulations☆149Feb 20, 2026Updated last week
- Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)☆20Dec 1, 2022Updated 3 years ago
- ☆23May 19, 2022Updated 3 years ago