Modular deep learning framework for chemical reactions
☆74May 12, 2026Updated 4 months ago
Alternatives and similar repositories for chemtorch
Users that are interested in chemtorch are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆18Dec 3, 2025Updated 9 months ago
- Pretrain Graph Transformers on molecular descriptors via masked autoencoding.☆26Updated this week
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- RetroChimera: a frontier retrosynthesis model built on ensembling☆72Updated this week
- A python package for efficient conformer sampling for transition states☆30Sep 15, 2026Updated last week
- 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.
- Chemprop benchmarking scripts and data for v1☆34Jun 4, 2024Updated 2 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆24Sep 27, 2022Updated 4 years ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆29Aug 19, 2026Updated last month
- molecular mechanics optimisation☆18Aug 28, 2023Updated 3 years ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 10 months ago
- Molecular Set Representation Learning☆51Jul 16, 2025Updated last year
- A Python package for calculating molecular features☆238Sep 2, 2026Updated 3 weeks ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago
- Deep-learning-based low-light image enhancer specialized on restoring dark images from events (concerts, parties, clubs...).☆13Jan 15, 2024Updated 2 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.
- A graph-based workflow manager for computational chemistry pipelines☆86Feb 18, 2026Updated 7 months ago
- gpu implementation mopac☆16Updated this week
- Cheminformatics package from the Miranda-Quintana group☆22Updated this week
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆127Jul 14, 2025Updated last year
- ASE calculator wrapper for g-xTB☆28Jul 4, 2025Updated last year
- HIP: Hessians with Interatomic Potentials☆42Sep 8, 2026Updated 2 weeks ago
- Jupyter Notebook Tutorials for Machine Learning in Chemistry (MLChem)☆19Jan 25, 2026Updated 8 months ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆13Feb 19, 2025Updated last year
- A tool to optimize real world problems☆127Aug 1, 2026Updated last month
- 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.
- Flow Matching for Electron Redistribution☆154May 29, 2026Updated 3 months ago
- Internal Coordinate Analysis of Vibrational Modes from QM Calculations.☆31Jul 12, 2026Updated 2 months ago
- Calculation of permutation-invariant root-mean-square-deviation of atomic coordinates☆20Sep 20, 2026Updated last week
- molSimplify code☆229Aug 18, 2026Updated last month
- EPFL CH-457 "AI for chemistry"☆294Apr 3, 2026Updated 5 months ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆63Updated this week
- Fast Molecular Property Prediction with mordredcommunity☆61Dec 12, 2025Updated 9 months ago
- IvoryOS – Auto-abstraction & runtime for self-driving labs. Turns Python scripts into a visual workflow builder, execution engine, and op…☆22Updated this week
- Package for Retrosynthetic Planning☆211Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A template for Python packages. Developed by the @quantum-accelerators☆63Sep 7, 2026Updated 2 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆86Sep 10, 2026Updated 2 weeks ago
- Foundation Model for Materials - FM4M☆322Sep 17, 2026Updated last week
- Agentic framework for computational chemistry and materials science workflows☆160Updated this week
- Python tool for combining steric maps and buried-volume figures with publication-ready molecular graphics rendering from xyzrender.☆32Jul 22, 2026Updated 2 months ago
- Tools to train synthesis prediction models☆31Feb 11, 2026Updated 7 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated 2 years ago