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:
- ☆21May 31, 2025Updated last year
- 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…☆21Feb 24, 2026Updated 6 months ago
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Code for the paper "Disentangled Generative Models for Robust Prediction of System Dynamics"☆15May 2, 2023Updated 3 years ago
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆29Dec 2, 2025Updated 9 months ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 4 years ago
- Deep neural networks for density functional theory Hamiltonian.☆14Apr 11, 2024Updated 2 years ago
- Benchmarks for the FluxML ecosystem for deep learning, scientific machine learning, differentiable programming etc including AD and CUDA …☆15Jun 4, 2022Updated 4 years ago
- ☆12Nov 3, 2019Updated 6 years ago
- Graph Neural Networks for Drug Efficacy Prediction☆12Sep 11, 2022Updated 3 years ago
- Graph variational encoders for drug engineering and potentiation☆32Jul 11, 2023Updated 3 years ago
- Metrics for evaluation of Machine Learning and Deep Learning Models☆16Apr 20, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Supplement files of paper "Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential"☆17Nov 5, 2023Updated 2 years ago
- ☆11Nov 24, 2025Updated 9 months ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Surface segregation using Deep Reinforcement Learning☆13Aug 30, 2021Updated 5 years ago
- 100 Days of ML Coding☆11Aug 6, 2018Updated 8 years ago
- Simple, blazing fast, message-passing graph neural network.☆19May 14, 2024Updated 2 years ago
- Learning route of some programmer☆11Jan 12, 2026Updated 7 months ago
- ParetoDrug☆12Sep 3, 2024Updated last year
- ☆11Sep 16, 2023Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆15Sep 27, 2024Updated last year
- ☆13Dec 29, 2021Updated 4 years ago
- Triplet Graph Transformer☆54Sep 17, 2025Updated 11 months ago
- Additional code for carrying out neural network modeling of hybrid DFT Hamiltonians (arxiv.org/abs/2302.08221)☆17Aug 29, 2024Updated 2 years ago
- Fitting interatomic potential for molecular dynamics☆13Jul 3, 2026Updated last month
- ☆18Mar 13, 2024Updated 2 years ago
- An implementation of many different types of schedules for the learning rate.☆16Nov 7, 2022Updated 3 years ago
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- ☆13Jul 29, 2023Updated 3 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 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 3 years ago
- Continual Resilient (CoRe) Optimizer for PyTorch☆12Jun 10, 2024Updated 2 years ago
- Graduate topics course on statistics and the cosmic microwave background☆14Jun 23, 2016Updated 10 years ago
- ☆14Apr 1, 2024Updated 2 years ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 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 2 years ago