Multimodal Transformer for Predicting Global Minimum Adsorption Energy
☆27Apr 5, 2025Updated 11 months ago
Alternatives and similar repositories for AdsMT
Users that are interested in AdsMT are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14Jul 13, 2025Updated 8 months ago
- ML potentials via transfer learning☆26Updated this week
- Chemical intuition for surface science in a package.☆53Mar 17, 2026Updated last week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated last year
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆42Feb 11, 2025Updated last year
- 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.
- rNets: A standalone package to visualize reaction networks☆16Oct 18, 2024Updated last year
- Text-based modeling of materials.☆35Mar 12, 2026Updated 2 weeks ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆68Mar 19, 2026Updated last week
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 4 months ago
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆33Sep 4, 2024Updated last year
- Molecular Crystal Representation from Transformer☆16Dec 19, 2024Updated last year
- Atomic Structure Generation from Reconstructing Structural Fingerprints☆15Oct 6, 2022Updated 3 years ago
- Structural constraint integration in a generative model for the discovery of quantum materials☆29Oct 2, 2025Updated 5 months ago
- 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.
- Wyckoff Inorganic Crystal Generator Framework☆28Mar 7, 2025Updated last year
- Multi-modal conditioning diffusion model for MOFs generation☆43Nov 19, 2025Updated 4 months ago
- ☆20Nov 19, 2025Updated 4 months ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Jun 22, 2023Updated 2 years ago
- Deep learning model for predicting adsorption isotherms of MOFs☆16Oct 5, 2022Updated 3 years ago
- Benchmark and reference set for conformational energies in peptides☆12Oct 10, 2018Updated 7 years ago
- ☆18Sep 12, 2023Updated 2 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 3 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆30Feb 18, 2026Updated last month
- 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.
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆45Feb 25, 2026Updated last month
- [AAAI 2023 Oral] Language-Assisted 3D Feature Learning for Semantic Scene Understanding☆12Aug 1, 2023Updated 2 years ago
- Corresponding dataset and tools for the AdsorbML manuscript.☆44Feb 5, 2025Updated last year
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- Autonomous atom manipulation - in this project, we use deep reinforcement learning algorithms including soft actor-critic, hindsight expe…☆16Mar 6, 2023Updated 3 years ago
- [ECCV 2024] Progressive Classifier and Feature Extractor Adaptation for Unsupervised Domain Adaptation on Point Clouds☆11Sep 2, 2024Updated last year
- A Reinforcement Framework for Inverse Design of MOFs☆34Aug 7, 2024Updated last year
- Automation of VASP DFT workflows with ASE - application scripts☆14May 24, 2023Updated 2 years ago
- Examples using Dask and Coiled☆23Aug 26, 2025Updated 7 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆75Updated this week
- Large Language Model for Catalyst Property Prediction☆28Mar 8, 2024Updated 2 years ago
- [NeurIPS'23] ConDaFormer: Disassembled Transformer with Local Structure Enhancement for 3D Point Cloud Understanding☆12Dec 9, 2023Updated 2 years ago
- Fine-tuning and distillation workflow for pretrained atomic potentials☆34Feb 11, 2026Updated last month
- Bayesian MPNNs for Molecular Property Prediction☆30Dec 30, 2020Updated 5 years ago
- Chemoinformatics toolkit with support for inorganic molecules☆45Oct 9, 2025Updated 5 months ago
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆12Jun 4, 2025Updated 9 months ago