SE(3) Equivariant Flow Matching for Property-Guided Conditional Molecular Generation.
☆60Jan 23, 2026Updated 4 months ago
Alternatives and similar repositories for PropMolFlow
Users that are interested in PropMolFlow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆24May 16, 2026Updated last week
- Machine-learning force-field (MLFF)–native molecular modeling platform☆62Updated this week
- PROTAC-Splitter is a machine learning framework designed for automated annotation of PROTAC substructures.☆25Jul 13, 2025Updated 10 months ago
- ☆13Feb 20, 2024Updated 2 years ago
- ☆27Feb 23, 2026Updated 3 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- 💊 Cutting-edge automation of computational drug discovery pipelines☆33Jul 24, 2025Updated 10 months ago
- ☆16Jul 27, 2021Updated 4 years ago
- Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks☆25Aug 28, 2025Updated 9 months ago
- ☆66Jun 27, 2025Updated 11 months ago
- ☆13Jul 25, 2025Updated 10 months ago
- An ASE interface to Amesp☆13Oct 8, 2023Updated 2 years ago
- Implementation of the Paper "Physics Informed Diffusion Model for Protein Pocket Specific 3D Molecular Generation" published in Computers…☆14Mar 14, 2024Updated 2 years ago
- PyChem-Pro: a molecular viewer, cheminformatics library, molecular descriptor calculator, molecular editor, chemical drawing editor, and …☆165Updated this week
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆17Dec 27, 2018Updated 7 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.
- Interactive tutorials for the PIMD Massive Open Online Course☆24Aug 2, 2023Updated 2 years ago
- ☆19Dec 5, 2024Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆41Jun 6, 2025Updated 11 months ago
- ☆19May 30, 2019Updated 7 years ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆39Mar 9, 2026Updated 2 months ago
- Fast protein backbone flexibility prediction model☆35Jan 4, 2026Updated 4 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆23Updated this week
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 9 months ago
- Simple python interface for the OpenProtein.AI REST API.☆16May 8, 2026Updated 3 weeks ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆199Apr 26, 2026Updated last month
- Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implement…☆18Jun 1, 2024Updated last year
- State-of-the-art generative model for crystal structure prediction and de novo generation of inorganic crystals.☆47Jan 14, 2026Updated 4 months ago
- Flow Matching with Gaussian Process Priors for Probabilistic Time Series Forecasting, ICLR 2025☆34Dec 4, 2025Updated 5 months ago
- Code to convert DFPT modes in OUTCAR files to VESTA images☆27Aug 14, 2022Updated 3 years ago
- A framework for training energy-based diffusion models for sampling and energy estimation.☆99May 10, 2026Updated 2 weeks ago
- ChemPile project☆19Jul 31, 2025Updated 9 months ago
- Efficient 3D molecular generation with flow-matching and Semla☆59Jul 22, 2025Updated 10 months ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆20Nov 6, 2024Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆25Dec 24, 2025Updated 5 months ago
- Automated discovery of reaction Mechanisms and Kinetics☆33May 21, 2026Updated last week
- ☆21Oct 10, 2024Updated last year
- Official Implementation of the Paper "MAGNet: Motif-Agnostic Generation of Molecules from Shapes"☆15Nov 25, 2023Updated 2 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆17Apr 10, 2026Updated last month
- Band unfolding for phonons☆62Oct 23, 2024Updated last year
- Python and Fortran Numerical Implementations of the Polya Enumeration Theorem☆13Nov 9, 2016Updated 9 years ago