Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
☆691Apr 20, 2023Updated 2 years ago
Alternatives and similar repositories for chainer-chemistry
Users that are interested in chainer-chemistry are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆739Nov 26, 2023Updated 2 years ago
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆6,625Mar 2, 2026Updated 3 weeks ago
- A curated list of Python packages related to chemistry☆1,370Sep 21, 2025Updated 6 months ago
- Benchmarks for generative chemistry☆508Feb 11, 2024Updated 2 years ago
- GraphNVP: An Invertible Flow Model for Generating Molecular Graphs☆98Jun 21, 2022Updated 3 years ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- The Chemistry Development Kit☆575Updated this week
- BayesGrad: Explaining Predictions of Graph Convolutional Networks☆63Jan 21, 2022Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,302Mar 17, 2026Updated last week
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆961Jul 8, 2024Updated last year
- Tensorflow + Molecules = TensorMol☆277Feb 11, 2021Updated 5 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆287Sep 19, 2022Updated 3 years ago
- A curated list of Cheminformatics libraries and software.☆846Mar 15, 2024Updated 2 years ago
- ChemML is a machine learning and informatics program suite for the chemical and materials sciences.☆172Mar 20, 2026Updated last week
- Python package for graph neural networks in chemistry and biology☆795Nov 1, 2023Updated 2 years ago
- 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.
- Literature of deep learning for graphs in Chemistry and Biology☆203Dec 10, 2020Updated 5 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆277Oct 26, 2024Updated last year
- Open Babel is a chemical toolbox designed to speak the many languages of chemical data.☆1,295Mar 4, 2025Updated last year
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆554Mar 24, 2023Updated 3 years ago
- The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerpri…☆339Nov 28, 2020Updated 5 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 4 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆551Dec 1, 2022Updated 3 years ago
- Python module for quantum chemistry☆1,548Mar 21, 2026Updated last week
- Convolutional nets which can take molecular graphs of arbitrary size as input.☆503Jan 23, 2018Updated 8 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆837May 17, 2025Updated 10 months ago
- Open Drug Discovery Toolkit☆462Dec 13, 2022Updated 3 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆356Dec 22, 2022Updated 3 years ago
- Chainer implementation of 'Convolutional Neural Networks on Graphs with Fast Localized Spectral Filtering' (https://arxiv.org/abs/1606.09…☆68Dec 28, 2017Updated 8 years ago
- The official sources for the RDKit library☆3,354Mar 23, 2026Updated last week
- ChainerMN: Scalable distributed deep learning with Chainer☆206Apr 25, 2019Updated 6 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆481Mar 12, 2026Updated 2 weeks ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆488Oct 27, 2024Updated last year
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆427Jun 28, 2022Updated 3 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.
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆555Apr 27, 2023Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆196Jan 27, 2022Updated 4 years ago
- Autoencoder network for learning a continuous representation of molecular structures.☆531Aug 2, 2024Updated last year
- Converts an xyz file to an RDKit mol object☆298Jan 22, 2025Updated last year
- ChainerUI: User Interface for Chainer☆170Jan 7, 2023Updated 3 years ago
- Deep Tensor Neural Network☆78Jul 11, 2017Updated 8 years ago
- Molecule Validation and Standardization☆183Apr 16, 2020Updated 5 years ago