EquiTorch: A Modularized Package for Flexibly Constructing Equivariant GNNs Building upon Pytorch-Geometric
☆13Oct 31, 2024Updated last year
Alternatives and similar repositories for EquiTorch
Users that are interested in EquiTorch are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆22May 31, 2025Updated 9 months ago
- Heterogeneous relational message passing networks (HermNet)☆14Oct 10, 2022Updated 3 years ago
- Top1 Solution on OGB Challenge (Graph Property Prediction on HIV dataset)☆10Oct 20, 2021Updated 4 years ago
- This project aims to extend the Atomic Simulation Environment (ASE) to more naturally represent the properties of zeolites and facilitate…☆20Feb 24, 2026Updated last month
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆27Dec 2, 2025Updated 3 months ago
- Additional code for carrying out neural network modeling of hybrid DFT Hamiltonians (arxiv.org/abs/2302.08221)☆15Aug 29, 2024Updated last year
- Benchmarks for the FluxML ecosystem for deep learning, scientific machine learning, differentiable programming etc including AD and CUDA …☆15Jun 4, 2022Updated 3 years ago
- A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files☆17Jan 12, 2021Updated 5 years ago
- Deep Learning Library and Benchmark for Protein Sequence Learning (Bioinformatics 2025)☆41Jun 27, 2025Updated 8 months ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 3 years ago
- Graph variational encoders for drug engineering and potentiation☆32Jul 11, 2023Updated 2 years ago
- ☆11Nov 3, 2019Updated 6 years ago
- Metrics for evaluation of Machine Learning and Deep Learning Models☆16Apr 20, 2024Updated last year
- Surface segregation using Deep Reinforcement Learning☆13Aug 30, 2021Updated 4 years ago
- ☆15Jul 21, 2025Updated 8 months ago
- 基于python的PLUMED的可视化界面开发☆12Jan 8, 2025Updated last year
- PoseX: A Molecular Docking Benchmark☆71Updated this week
- ☆10Nov 24, 2025Updated 4 months ago
- ParetoDrug☆10Sep 3, 2024Updated last year
- Deep neural networks for density functional theory Hamiltonian.☆14Apr 11, 2024Updated last year
- Wigner d and D matrices following Feng (2015)☆12Nov 18, 2024Updated last year
- STA 141B Notes☆27Mar 23, 2019Updated 7 years ago
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆41Oct 22, 2025Updated 5 months ago
- 100 Days of ML Coding☆11Aug 6, 2018Updated 7 years ago
- Triplet Graph Transformer☆50Sep 17, 2025Updated 6 months ago
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆109Apr 16, 2025Updated 11 months ago
- ☆15Sep 27, 2024Updated last year
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- ☆18Mar 13, 2024Updated 2 years ago
- ☆10Dec 23, 2020Updated 5 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- ☆13Jul 29, 2023Updated 2 years ago
- Supplement files of paper "Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential"☆16Nov 5, 2023Updated 2 years ago
- Causal discovery with typed directed acyclic graphs (t-DAG). This is a ServiceNow Research project that was started at Element AI.☆13Jul 6, 2023Updated 2 years ago
- Graduate topics course on statistics and the cosmic microwave background☆14Jun 23, 2016Updated 9 years ago
- Continual Resilient (CoRe) Optimizer for PyTorch☆12Jun 10, 2024Updated last year
- Official Python implementation of Delaunay Component Analysis algorithm☆12May 18, 2022Updated 3 years ago
- Code for the paper titled "The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials".☆17Nov 7, 2024Updated last year