[ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
☆25May 9, 2024Updated 2 years ago
Alternatives and similar repositories for AdsorbDiff
Users that are interested in AdsorbDiff are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆15Feb 5, 2025Updated last year
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- ☆14Mar 17, 2019Updated 7 years ago
- Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning☆12Oct 19, 2023Updated 2 years ago
- Corresponding dataset and tools for the AdsorbML manuscript.☆46Feb 5, 2025Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- A python package building CSL or approximate CSL interfaces of any two lattices and computing cell of non-identical displacement (CNID).☆24Apr 14, 2026Updated 2 months ago
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- AutoMat focuses on characterization to property analysis.☆24Jun 22, 2026Updated last week
- Flow matching for accelerated simulation of atomic transport☆67Oct 17, 2025Updated 8 months ago
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆185Oct 29, 2024Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆42Updated this week
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆130Jun 5, 2024Updated 2 years ago
- Theory Infused Neural Network☆11May 6, 2026Updated last month
- ☆12Nov 3, 2019Updated 6 years 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.
- S/TEM Automated Nanoparticle Analysis☆35Apr 13, 2026Updated 2 months ago
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆44May 30, 2024Updated 2 years ago
- A RL framework for Crystal Structure Generation using GRPO☆45May 14, 2026Updated last month
- Workflow for creating and analyzing the Open Catalyst Dataset☆131Feb 5, 2025Updated last year
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆43Feb 11, 2025Updated last year
- ☆12Dec 15, 2023Updated 2 years ago
- ☆69May 4, 2026Updated last month
- X3D for Atomic Simulation Environment☆15Nov 8, 2020Updated 5 years ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆82Jun 8, 2026Updated 3 weeks ago
- 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.
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆25Nov 12, 2024Updated last year
- Demos for the 2022 Many Electron Collaboration Workshop on PySCF☆12Jun 21, 2022Updated 4 years ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆160Mar 16, 2026Updated 3 months ago
- Machine Learning for Catalysis☆20May 25, 2023Updated 3 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆74Nov 2, 2024Updated last year
- ☆14May 9, 2024Updated 2 years ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆25Apr 17, 2025Updated last year
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆237Jun 20, 2026Updated last week
- List of Geometric GNNs for 3D atomic systems☆121Feb 29, 2024Updated 2 years ago
- Deep PXRD Crystallography with CDVAE.☆32Jun 27, 2025Updated last year
- High-throughput workflows to calculate surface energies of solids.☆12Jun 24, 2024Updated 2 years ago
- Active Learning for Machine Learning Potentials☆69Jun 20, 2026Updated last week
- A Reinforcement Framework for Inverse Design of MOFs☆35Aug 7, 2024Updated last year
- Large language models to generate stable crystals.☆122Jun 18, 2024Updated 2 years ago