☆38Jul 19, 2024Updated last year
Alternatives and similar repositories for mechanism_prediction
Users that are interested in mechanism_prediction are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Precise reaction atom-to-atom mapping with LocalMapper☆49Jan 27, 2026Updated 4 months ago
- ☆10Jul 30, 2024Updated last year
- Flow Matching for Electron Redistribution☆147May 29, 2026Updated 2 weeks ago
- SMARTS sanitization☆33Mar 2, 2026Updated 3 months ago
- Predicting Organic Reactivity with LocalTransform☆52Mar 28, 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.
- ☆28Apr 14, 2024Updated 2 years ago
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆32May 14, 2026Updated last month
- ☆23Dec 4, 2024Updated last year
- ☆32Apr 23, 2026Updated last month
- ☆13Jul 13, 2019Updated 6 years ago
- ☆20Mar 24, 2025Updated last year
- Toolkit for Chemical Reaction Extraction from Scientific Literature (JCIM 2021)☆84Mar 26, 2022Updated 4 years ago
- ☆88Jan 11, 2025Updated last year
- [NeurIPS 24] Can LLMs Solve Molecule Puzzles? A Multimodal Benchmark for Molecular Structure Elucidation☆20Jan 2, 2026Updated 5 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Predicting molecular structure from multimodal spectroscopic data☆29Mar 9, 2026Updated 3 months ago
- ☆46Aug 4, 2023Updated 2 years ago
- RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …☆84Nov 22, 2023Updated 2 years ago
- Automated discovery of reaction Mechanisms and Kinetics☆33Jun 10, 2026Updated last week
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆30Oct 18, 2024Updated last year
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆28May 7, 2026Updated last month
- Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis pl…☆49Updated this week
- Data and model repository for the ASKCOS application☆17Feb 24, 2022Updated 4 years ago
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆29Jul 2, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Text mining of chemical reactions☆111Nov 10, 2024Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆185Sep 18, 2023Updated 2 years ago
- This is a repository for paper titled, PlaSma: Making Small Language Models Better Procedural Knowledge Models for (Counterfactual) Plann…☆14Nov 3, 2023Updated 2 years ago
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆14Nov 19, 2019Updated 6 years ago
- This is the repository of the EnviroDetaNet☆14Sep 3, 2024Updated last year
- [Nat. Commun.] PatCID: an open-access dataset of chemical structures in patent documents☆74Oct 27, 2025Updated 7 months ago
- RetroBridge: Markov Bridge Model for Retrosynthesis Planning☆36Mar 26, 2024Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆82Jun 1, 2025Updated last year
- Demonstrator for the effectiveness of transformer models, specifically the newly released ChemBERTa-2, in predicting physical-chemical pr…☆16Mar 1, 2026Updated 3 months 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.
- Official repository of GENzyme☆64Nov 29, 2024Updated last year
- CGRs, molecules and reactions manipulation☆51Oct 31, 2022Updated 3 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- ☆23Oct 11, 2022Updated 3 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆27Feb 9, 2024Updated 2 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆96Apr 13, 2026Updated 2 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆55Jul 23, 2025Updated 10 months ago