[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:
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- ☆15Feb 5, 2025Updated last year
- Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning☆12Oct 19, 2023Updated 2 years ago
- Dataset of Organic Photovoltaics☆19Updated this week
- ☆14Mar 17, 2019Updated 7 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.
- ☆12Nov 3, 2019Updated 6 years ago
- Alchemical machine learning interatomic potentials☆38Nov 8, 2024Updated last year
- ☆26Nov 3, 2025Updated 9 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
- Corresponding dataset and tools for the AdsorbML manuscript.☆46Feb 5, 2025Updated last year
- ☆71Jul 9, 2026Updated last month
- A Large Language Model of the CIF format for Crystal Structure Generation☆166Mar 16, 2026Updated 5 months ago
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆59Jul 29, 2026Updated last month
- Flow matching for accelerated simulation of atomic transport☆69Oct 17, 2025Updated 10 months 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.
- Workflow for creating and analyzing the Open Catalyst Dataset☆132Feb 5, 2025Updated last year
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆47Dec 17, 2025Updated 8 months ago
- Repository to host supporting information and code samples for Accelerated DFT☆39Apr 29, 2025Updated last year
- eOn v2 and beyond☆19Aug 25, 2026Updated last week
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆27Nov 6, 2025Updated 9 months ago
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated 7 months ago
- ☆13Dec 15, 2023Updated 2 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆130Jun 5, 2024Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆44Aug 24, 2026Updated last week
- 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.
- ☆25May 21, 2025Updated last year
- Active Learning for Machine Learning Potentials☆71Jun 20, 2026Updated 2 months ago
- Large language models to generate stable crystals.☆122Jun 18, 2024Updated 2 years ago
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆45May 30, 2024Updated 2 years ago
- Theory Infused Neural Network☆11May 6, 2026Updated 3 months ago
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆43Feb 11, 2025Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 6 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆84Jun 29, 2026Updated 2 months ago
- ☆13Jul 25, 2025Updated last year
- 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.
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆27Apr 17, 2025Updated last year
- A Reinforcement Framework for Inverse Design of MOFs☆38Aug 7, 2024Updated 2 years ago
- X3D for Atomic Simulation Environment☆15Nov 8, 2020Updated 5 years ago
- AutoMat focuses on characterization to property analysis.☆25Jul 16, 2026Updated last month
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆75Feb 21, 2025Updated last year
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆177Apr 14, 2025Updated last year
- Demos for the 2022 Many Electron Collaboration Workshop on PySCF☆12Jun 21, 2022Updated 4 years ago