Agentic framework for computational chemistry and materials science workflows
☆90Mar 31, 2026Updated last week
Alternatives and similar repositories for ChemGraph
Users that are interested in ChemGraph are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Main repository for the Modular Autonomous Discovery for Science (MADSci) Framework☆53Updated this week
- Frontend for evaluating humans on chemistry questions☆11Sep 1, 2024Updated last year
- Codebase for controlling and managing the Acceleration Consortium (AC) Training Lab.☆17Apr 2, 2026Updated last week
- ☆53Jul 13, 2022Updated 3 years ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆34Mar 9, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery☆17Jul 12, 2024Updated last year
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆11Nov 17, 2023Updated 2 years ago
- Twin-deep neural network for semi-supervised learning of materials properties☆12Feb 1, 2023Updated 3 years ago
- Accelerating Bayesian reaction optimization with limited data☆12Aug 5, 2023Updated 2 years ago
- Object-oriented refactoring of the YARP package☆25Nov 10, 2025Updated 5 months ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- ☆78Dec 15, 2025Updated 3 months ago
- Multimodal aid for mining of chemical reactions from PDFs☆36Jun 25, 2025Updated 9 months ago
- Automated discovery of reaction Mechanisms and Kinetics☆32Apr 3, 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.
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.☆83Dec 21, 2025Updated 3 months ago
- A molecular identifier and descriptor for all domains of chemistry.☆26Dec 23, 2025Updated 3 months ago
- [CVPR 26] MarkushGrapher-2: End-to-end Multimodal Recognition of Chemical Structures☆47Mar 31, 2026Updated last week
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 7 months ago
- Hierarchical template correction for chemical reactions☆21Aug 9, 2024Updated last year
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆60Sep 23, 2025Updated 6 months ago
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆55Jun 19, 2025Updated 9 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Nov 16, 2020Updated 5 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Source codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"☆18Oct 23, 2025Updated 5 months ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆29Updated this week
- ☆15Apr 30, 2025Updated 11 months ago
- ☆18Jul 29, 2024Updated last year
- React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …☆41Aug 25, 2025Updated 7 months ago
- Python toolkit for pre- and post-processing of FMO calculations☆17Jan 24, 2026Updated 2 months ago
- Bayesian optimization for chemistry☆19Mar 20, 2024Updated 2 years ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Jul 26, 2023Updated 2 years ago
- Digital Twin for Robotics-Assisted Chemistry Lab Automation☆34Apr 5, 2026Updated last week
- 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.
- ☆299Mar 22, 2026Updated 3 weeks ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- ☆25Dec 6, 2025Updated 4 months ago
- X3D for Atomic Simulation Environment☆15Nov 8, 2020Updated 5 years ago
- CrysText: A Generative AI Approach for Text-Conditioned Crystal Structure Generation using LLM☆17Nov 3, 2025Updated 5 months ago
- This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.☆64Mar 26, 2026Updated 2 weeks ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆22Oct 2, 2024Updated last year