Library for modeling molecules and reactions in pytorch
☆17Jul 5, 2026Updated last month
Alternatives and similar repositories for chytorch
Users that are interested in chytorch are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Library for processing molecules and reactions in python way☆54Updated this week
- ☆15Jan 21, 2025Updated last year
- ☆13May 21, 2023Updated 3 years ago
- Yandex.Praktikum Data Engineering workshop materials☆12Feb 18, 2023Updated 3 years ago
- ☆15Jun 8, 2022Updated 4 years ago
- 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.
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated last year
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Mar 31, 2021Updated 5 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆188Sep 18, 2023Updated 2 years ago
- ☆11Oct 1, 2025Updated 10 months ago
- Collect all media resources in one telegram bot☆11Aug 3, 2023Updated 3 years ago
- Computer-aided synthesis planning☆57Updated this week
- EMNLP 2022 Demo "SynKB: Semantic Search for Chemical Synthesis Procedures"☆17Oct 31, 2022Updated 3 years ago
- We trained high performing open source models on image scans of tissue biopsies to predict endoscopic categories in inflammatory bowel di…☆17Mar 3, 2023Updated 3 years 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.
- PostgreSQL Docker image with RDKit cartridge☆19May 18, 2020Updated 6 years ago
- blogpost notebooks☆20Aug 18, 2020Updated 5 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated 2 years ago
- ☆15Sep 14, 2021Updated 4 years ago
- Official Pytorch implementation of Chromatic Graph Transformers☆10Jun 14, 2023Updated 3 years ago
- De novo drug design with deep interactome learning☆21Mar 19, 2026Updated 4 months ago
- The home of the SMARTS-RX project☆37Updated this week
- websocket-benchmark☆10May 27, 2021Updated 5 years ago
- The High Throughput Experimentation Analyzer (HiTEA) modules as described in "Probing the Chemical 'Reactome' with High Throughput Experi…☆12Feb 12, 2024Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Modern Hopfield layer implementations in Julia☆16Jul 21, 2022Updated 4 years ago
- ☆15Jan 5, 2026Updated 7 months ago
- Implemented One Shot Face Recognition Using Siamese Neural Network using Pytorch on AT&T dataset☆13Jan 31, 2020Updated 6 years ago
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆126Jul 14, 2025Updated last year
- Contains code for Siamese Recurrent Neural Network with Self-Attention for Bioactivity Prediction☆10Mar 16, 2023Updated 3 years ago
- ☆11Aug 10, 2023Updated 3 years ago
- A Python library for benchmarking uncertainty estimation and quantification methods for Machine Learning models predictions.☆51Jul 13, 2026Updated 3 weeks ago
- ☆10Jul 13, 2026Updated 3 weeks ago
- ☆13Apr 15, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- PyTorch implementation of Probabilistic Network Ensembles on toy problems☆23Feb 1, 2023Updated 3 years ago
- ☆12Oct 9, 2024Updated last year
- Official code of Graph Truncated Attention for Retrosynthesis in AAAI2021☆14Apr 10, 2023Updated 3 years ago
- Hierarchical template correction for chemical reactions☆23Aug 9, 2024Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆12Jan 17, 2020Updated 6 years ago
- A novel template-free retrosynthesizer that can generate diverse sets of reactants for a desired product via discrete conditional variati…☆15Aug 7, 2022Updated 4 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 2 years ago