Academich / reaction_space_ptsneView external linksLinks
Visualizing the space of chemical reactions with the parametric (learnable) t-SNE.
☆16May 5, 2022Updated 3 years ago
Alternatives and similar repositories for reaction_space_ptsne
Users that are interested in reaction_space_ptsne are comparing it to the libraries listed below
Sorting:
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Oct 18, 2024Updated last year
- Repository for the EMNLP 2023 Demo Paper "Reaction Miner: An Integrated System for Chemical Reaction Extraction from Textual Data"☆19Jan 27, 2025Updated last year
- Computer-aided synthesis planning☆46Feb 8, 2026Updated last week
- IUPAC2Struct☆36Jun 24, 2024Updated last year
- OMNI-P2x: A universal neural network potential for excited states☆12Oct 29, 2025Updated 3 months ago
- ☆13May 19, 2025Updated 8 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆87Feb 9, 2026Updated last week
- ☆19Jun 19, 2019Updated 6 years ago
- ☆13May 21, 2023Updated 2 years ago
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 3 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated last year
- Research repository to the publication: Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molec…☆14Apr 2, 2024Updated last year
- Test data for paper “αExtractor: a web server for automatic extraction of chemical structure from literature”☆16Dec 26, 2023Updated 2 years ago
- End-to-end pipeline for segmenting cell nuclei on histology slides☆16Jul 19, 2022Updated 3 years ago
- ChemicalTagger is a tool for semantic text-mining in chemistry.☆45Jan 13, 2026Updated last month
- ☆37Nov 27, 2024Updated last year
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 3 years ago
- Interactive ML Toolset☆17Jun 17, 2024Updated last year
- Histidine Protonation State Optimizer for setting up MD simulations based on semi-empirical QM resonance☆20Jan 26, 2026Updated 3 weeks ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆43Jul 23, 2025Updated 6 months ago
- Code for our paper Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction (ICML 2021)☆18Jun 7, 2021Updated 4 years ago
- ChemBERTa-3 Repo☆33Jan 9, 2026Updated last month
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Mar 2, 2021Updated 4 years ago
- RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion☆22Aug 13, 2024Updated last year
- ☆22Aug 18, 2020Updated 5 years ago
- Code for training machine learning model for reaction condition prediction☆47Apr 30, 2020Updated 5 years ago
- A Sequence Generation Model for Reaction Diagram Parsing☆102Sep 18, 2023Updated 2 years ago
- ☆22Sep 18, 2025Updated 4 months ago
- Antibody structure prediction☆34Dec 16, 2025Updated 2 months ago
- Platforms to predict reactivity for substitution reactions.☆21May 8, 2021Updated 4 years ago
- Core code for the paper "A Generative Model For Electron Paths" (https://openreview.net/forum?id=r1x4BnCqKX).☆18Jun 13, 2019Updated 6 years ago
- This is the GitHub repository accompanying Krishnan, Anahtar, Valeri, et al., 2025☆36Jun 8, 2025Updated 8 months ago
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆30Sep 17, 2018Updated 7 years ago
- KERMT is a pretrained graph neural network model for molecular property prediction.☆54Nov 19, 2025Updated 2 months ago
- Predicting MS1 precursor chemical formula from MS/MS data☆24Sep 20, 2023Updated 2 years ago
- ☆45May 12, 2020Updated 5 years ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆31Oct 23, 2025Updated 3 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Dec 24, 2025Updated last month
- ☆26Jul 3, 2024Updated last year