Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations
☆24Nov 21, 2019Updated 6 years ago
Alternatives and similar repositories for CheMixNet
Users that are interested in CheMixNet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆50Sep 12, 2017Updated 8 years ago
- Proof of the concept implementation of smiles2vec paper☆33Apr 17, 2019Updated 7 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 4 years ago
- ☆27Oct 30, 2023Updated 2 years ago
- Similarity Ensemble Approach with deep learning substance fingerprints☆62Aug 10, 2016Updated 9 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.
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.☆19Nov 9, 2023Updated 2 years ago
- Novel molecules from a reference shape!☆82Jan 30, 2024Updated 2 years ago
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Nov 27, 2020Updated 5 years ago
- Veidt is a deep learning library for materials science.☆18May 5, 2020Updated 6 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Apr 22, 2019Updated 7 years ago
- A convolutional neural network predicts the toxicity of a drug based on its molecular structure.☆16Mar 27, 2019Updated 7 years ago
- ☆14Jan 11, 2022Updated 4 years ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Jun 25, 2025Updated 10 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Deep Learning package for Python☆25Apr 5, 2018Updated 8 years ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Jun 22, 2021Updated 4 years ago
- A Python wrapper for alvaDesc software☆10Oct 15, 2024Updated last year
- An introduction to machine learning for chemical property prediction☆22Dec 28, 2018Updated 7 years ago
- 化学反応解析ソフトCanteraの情報☆10Apr 15, 2025Updated last year
- ☆16Apr 10, 2019Updated 7 years ago
- Uncertainty quantification of molecular property prediction using Bayesian deep learning☆46Feb 14, 2019Updated 7 years ago
- Utilities for working with the RDKit☆20Sep 5, 2016Updated 9 years ago
- ☆29Jan 16, 2026Updated 3 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Shape-based alignment of molecules using 3D point-based representation☆23Apr 8, 2026Updated 3 weeks ago
- Library for prediction of cryptic binding sites☆25Aug 6, 2025Updated 8 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 5 years ago
- a toolbox for the manipulation, modelling and analysis of molecular structures☆27Nov 27, 2025Updated 5 months ago
- Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds☆10Jun 16, 2020Updated 5 years ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22May 19, 2022Updated 3 years ago
- Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction☆104Jan 13, 2026Updated 3 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆195Jan 27, 2022Updated 4 years ago
- ☆14Jul 7, 2025Updated 9 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Molecular AutoEncoder in PyTorch☆92Jan 16, 2026Updated 3 months ago
- Molecule Optimization via Fragment-based Generative Models☆44Apr 4, 2023Updated 3 years ago
- Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge☆41Sep 7, 2023Updated 2 years ago
- Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks☆14Sep 3, 2024Updated last year
- ☆59Nov 21, 2018Updated 7 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Dec 8, 2022Updated 3 years ago
- Scripts for running lsc model on other datasets☆13May 25, 2019Updated 6 years ago