SE(3) Equivariant Flow Matching for Property-Guided Molecule Generation.
☆62Jun 2, 2026Updated 2 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:
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆215Apr 26, 2026Updated 3 months ago
- ☆17Apr 22, 2025Updated last year
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆23Aug 4, 2026Updated 2 weeks ago
- Efficient 3D molecular generation with flow-matching and Semla☆62Jun 3, 2026Updated 2 months ago
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆14Jul 8, 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.
- Crystal Host-Guided Generation☆19Apr 24, 2025Updated last year
- ☆16Feb 20, 2026Updated 6 months ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆17Feb 15, 2026Updated 6 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated last month
- Structural optimization of drug molecules by generative deep learning.☆16Apr 9, 2026Updated 4 months ago
- [PNAS 2025] Code of "Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design".☆39Jul 17, 2026Updated last month
- Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models☆39Jul 20, 2026Updated last month
- Quantum-mechanical molecular representations☆31Jun 19, 2026Updated 2 months ago
- ☆20Dec 5, 2024Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.☆32Jun 22, 2026Updated 2 months ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆42Mar 9, 2026Updated 5 months ago
- Lightweight diffusion transformer for crystalline materials discovery☆25Jul 26, 2026Updated 3 weeks ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 5 months ago
- [Sci. Adv. 2026] The official repository of our paper "Steering Semi-flexible Molecular Diffusion Model for Structure-Based Drug Design w…☆32May 2, 2026Updated 3 months ago
- Diffusion models for disordered materials☆21Nov 18, 2025Updated 9 months ago
- Framework to evaluate UMLFFs on experimental data☆15Jul 25, 2026Updated 3 weeks ago
- Generative framework for crystal structure prediction and de novo generation of inorganic crystals.☆56Jun 30, 2026Updated last month
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 5 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆46Jul 13, 2025Updated last year
- ☆88Jan 11, 2025Updated last year
- ☆76Nov 7, 2025Updated 9 months ago
- An easy (and fast) API for popular 3D molecular datasets!☆50May 3, 2026Updated 3 months ago
- Python tool for combining steric maps and buried-volume figures with publication-ready molecular graphics rendering from xyzrender.☆31Jul 22, 2026Updated last month
- A benchmark for Large Atomistic Models☆20Updated this week
- A universal ML model to predict molecular dynamics trajectories with long time steps☆56Jul 5, 2026Updated last month
- ☆35Updated this week
- A Multi-Task Generative model for Structure-Based Drug Design☆69Aug 12, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆75Feb 21, 2025Updated last year
- A Terminal Molecular Viewer Based on Unicode☆145Aug 3, 2026Updated 3 weeks ago
- ML potentials via transfer learning☆30Jul 28, 2026Updated 3 weeks ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆13Feb 19, 2025Updated last year
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆46Dec 17, 2025Updated 8 months ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆220Jul 27, 2026Updated 3 weeks ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆52May 28, 2026Updated 2 months ago