☆19Aug 8, 2024Updated 2 years ago
Alternatives and similar repositories for GPIP
Users that are interested in GPIP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Jul 26, 2023Updated 3 years ago
- The official source code for [2023 NeurIPS] " Density of States Prediction of Crystalline Materials via Prompt-guided Multi-Modal Transfo…☆30Oct 15, 2024Updated last year
- A library for building equivariant neural networks and a zoo of implementations & examples.☆31Aug 9, 2022Updated 4 years ago
- PLaTITO is an open-source model for generative molecular dynamics of proteins.☆25May 6, 2026Updated 3 months ago
- Grand canonical optimization of grain boundary phases.☆33Jul 6, 2026Updated last month
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- A simple and effective Contrastive Graph-Image Pre-training framework for molecular representation learning (BIB 2023)☆12Sep 6, 2024Updated last year
- Implementing PaiNN in Pytorch Geometric☆14Mar 10, 2022Updated 4 years ago
- AlphaFold version that is extended to integrate diversity parameters for massive sampling.☆17May 4, 2026Updated 3 months ago
- [ICML 2024] Official implementation of FastEGNN: Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes …☆32Jun 25, 2025Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆34Jul 30, 2026Updated 2 weeks ago
- ☆12Dec 2, 2024Updated last year
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated last year
- Bridging Smoothed Molecular Dynamics and Score-Based Learning for Conformational Ensembles☆20May 16, 2026Updated 2 months ago
- Repository for AAAI 2024 paper "MolTailor: Tailoring Chemical Molecular Representation to Specific Tasks via Text Prompts"☆23Apr 20, 2024Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Deconvolving mutation effects on protein stability and function with disentangled protein language models☆18May 15, 2026Updated 2 months ago
- Unsupervised learning of structure in systems of interacting particles.☆13Nov 13, 2023Updated 2 years ago
- ☆17Apr 22, 2025Updated last year
- ☆17May 12, 2025Updated last year
- ☆19Apr 13, 2026Updated 4 months ago
- [NeurIPS 2023] "Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules"☆41Mar 16, 2024Updated 2 years ago
- dataset augmentation for atomistic machine learning☆26Nov 21, 2025Updated 8 months ago
- ☆19Apr 3, 2026Updated 4 months ago
- CrysGNN : Distilling pre-trained knowledge to enhance property prediction for crystalline materials. (AAAI-2023)☆31Jan 15, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Local geometry optimizer for molecules and crystals based on active learning with neural network ensemble☆17Sep 23, 2023Updated 2 years ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Jun 5, 2024Updated 2 years ago
- ☆15Feb 27, 2026Updated 5 months ago
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated 2 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆398Feb 19, 2026Updated 5 months ago
- ☆12Feb 28, 2024Updated 2 years ago
- [EMNLP 2023] ReLM: Leveraging Language Models for Enhanced Chemical Reaction Prediction.☆22Jan 28, 2024Updated 2 years ago
- Efficient manipulation of protein structures in Python☆68Jun 16, 2026Updated last month
- Companion code for The Physics of LLM Inference book☆27Apr 21, 2026Updated 3 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆28Nov 21, 2022Updated 3 years ago
- A short lecture introducing plane-wave DFT methods and DFTK☆13Jun 20, 2022Updated 4 years ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆23Jun 6, 2026Updated 2 months ago
- ænet-PyTorch: a GPU-supported implementation for machine learning atomic potentials training☆17Mar 18, 2024Updated 2 years ago
- ☆25Jun 10, 2026Updated 2 months ago
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Dec 14, 2021Updated 4 years ago
- A comprehensive benchmark on the performances of multiple protein backbone generative models.☆72Aug 4, 2026Updated last week