DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
☆29May 7, 2026Updated 3 months ago
Alternatives and similar repositories for DirectMultiStep
Users that are interested in DirectMultiStep are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆17Oct 1, 2025Updated 10 months ago
- RetroCast: A Unified Format for Multistep Retrosynthesis☆26Updated this week
- ☆10Jul 30, 2024Updated 2 years ago
- Computer-aided synthesis planning☆57Updated this week
- This repository contains a reaction condition selector.☆17Mar 19, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆15Apr 30, 2025Updated last year
- ☆48Dec 2, 2025Updated 8 months ago
- Tools to train synthesis prediction models☆31Feb 11, 2026Updated 5 months ago
- Package for Retrosynthetic Planning☆206Aug 3, 2026Updated last week
- ☆88Jan 11, 2025Updated last year
- EMNLP 2022 Demo "SynKB: Semantic Search for Chemical Synthesis Procedures"☆17Oct 31, 2022Updated 3 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆37Sep 1, 2022Updated 3 years ago
- ☆13Oct 9, 2024Updated last year
- Modern Hopfield Network (MHN) for template relevance prediction☆49Sep 4, 2023Updated 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.
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆91Aug 5, 2024Updated 2 years ago
- Twitter retrosynthesis bot☆13Jul 10, 2022Updated 4 years ago
- [ICML 2025] Official implementation of Reaction Graph: Towards Reaction-Level Modeling for Chemical Reactions with 3D Structures☆16Sep 4, 2025Updated 11 months ago
- [WWW 25] USPTO-LLM: A Large Language Model-Assisted Information-enriched Chemical Reaction Dataset☆20Dec 12, 2024Updated last year
- Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)☆31Jan 23, 2025Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- T-ALPHA: a hierarchical transformer-based deep neural network for protein-ligand binding affinity prediction with uncertainty-aware self-…☆32Feb 24, 2025Updated last year
- ☆22Mar 10, 2026Updated 5 months ago
- ☆16Aug 5, 2024Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆29Jul 2, 2024Updated 2 years ago
- ☆13May 21, 2023Updated 3 years ago
- [AAAI'25] GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion Generation☆24Jun 11, 2025Updated 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
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆100Aug 25, 2021Updated 4 years ago
- RetroDFM-R: Reasoning-Driven Retrosynthesis Prediction with Large Language Models via Reinforcement Learning☆23Nov 22, 2025Updated 8 months ago
- ☆18Apr 24, 2025Updated last year
- Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis pl…☆55Jun 25, 2026Updated last month
- ☆12Jun 11, 2025Updated last year
- 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.
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- ☆24Jul 20, 2026Updated 3 weeks ago
- ☆15Apr 14, 2023Updated 3 years ago
- kMoL is a machine learning library for drug discovery and life sciences, with federated learning capabilities.☆64Feb 25, 2025Updated last year
- Library for processing molecules and reactions in python way☆54Updated this week
- ☆46Aug 4, 2023Updated 3 years ago
- Toolkit for synthesis planning☆40Updated this week