This is the code of KA-GNN
☆101Jul 9, 2026Updated 3 months ago
Alternatives and similar repositories for KA-GNN
Users that are interested in KA-GNN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A Fingerprint-enhanced graph attention network (FinGAT) model for antibiotic discovery☆10Mar 31, 2023Updated 3 years ago
- Atom-JEPA: Joint-Embedding Predictive Architecture for 3D Atomistic Systems☆14Updated this week
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆48Oct 14, 2026Updated 3 weeks ago
- ☆14Dec 26, 2024Updated last year
- The code for SCAGE.☆25Nov 30, 2025Updated 11 months ago
- 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.
- Repository to store the code for publication reproducibility☆12Oct 11, 2024Updated 2 years ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆20Updated this week
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- Jupyter Notebook Tutorials for Machine Learning in Chemistry (MLChem)☆20Jan 25, 2026Updated 9 months ago
- Benchmarking Large Language Models for Materials Science Tools☆18Sep 18, 2025Updated last year
- Modification of RASPA2 code for GC-TMMC simulations☆14Apr 18, 2024Updated 2 years ago
- Configuration-driven, reproducible ML workflows for molecules and materials, with DOE, auditable artifacts and agent-assisted execution.☆20Aug 29, 2026Updated 2 months ago
- Code for "Enhancing Materials Discovery with Valence Constrained Design in Generative Modeling"☆14Apr 2, 2026Updated 7 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Automatic Prediction of Molecular Properties Using Substructure Vector Embeddings within a Feature Selection Workflow☆12Sep 21, 2024Updated 2 years ago
- Package for systematic insights into materials discovery models’ performance through standardized chemical cross-validation protocols☆13Nov 15, 2025Updated 11 months ago
- Diffusion models for disordered materials☆25Nov 18, 2025Updated 11 months ago
- Data and python scripts for journal publication on "Accelerating High-Throughput Phonon Calculations via Machine Learning Universal Poten…☆10Dec 2, 2024Updated last year
- ☆36Oct 24, 2025Updated last year
- Electronic Structure Guided Inverse Design Using Generative Models☆14Jul 7, 2026Updated 4 months ago
- A benchmark for Large Atomistic Models☆21Updated this week
- Source codes for paper "Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language Models"☆12Jul 1, 2025Updated last year
- ☆20Feb 5, 2024Updated 2 years ago
- 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.
- A Graph Neural Network for molecular property prediction with four levels of Interpretability.☆43Oct 22, 2026Updated 2 weeks ago
- Benchmark metrics for crystal structure prediction☆15Aug 1, 2024Updated 2 years ago
- ☆32Jan 20, 2026Updated 9 months ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆54Sep 15, 2026Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆49Oct 17, 2025Updated last year
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆36Jul 28, 2025Updated last year
- This is the repository of the EnviroDetaNet☆14Sep 3, 2024Updated 2 years ago
- ProDock☆18Jul 29, 2026Updated 3 months ago
- ☆17Sep 28, 2026Updated last month
- 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.
- Preprocessing file generator (v1) and hosted Boltz-2 API builder/submitter (v2.0): binary, ternary, or N-body protein-ligand-DNA-RNA bind…☆12Oct 22, 2026Updated 2 weeks ago
- ☆11Jun 1, 2023Updated 3 years ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆13Feb 19, 2025Updated last year
- generalized machine learning potential eqnorm☆14Jun 30, 2025Updated last year
- Accelerating superconductor discovery through tempered deep learning of the electron-phonon spectral function☆11Aug 20, 2024Updated 2 years ago
- Structure Prototype Analysis Package can analyze symmetry and compare similarity of a large number of atomic structures.☆25Sep 9, 2022Updated 4 years ago
- Unofficial Python client for ILThermo 2.0 with SMILES-enriched ionic-liquid data for cheminformatics, thermodynamics, and ML workflows.☆13Oct 16, 2026Updated 3 weeks ago