☆22May 8, 2019Updated 6 years ago
Alternatives and similar repositories for reaction_learning
Users that are interested in reaction_learning are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Convergence of multiple synthetic paradigms in a universally programable chemical synthesis machine☆12Feb 9, 2021Updated 5 years ago
- Flowchem is an application to simplify the control of instruments and devices commonly found in chemistry labs.☆19Mar 5, 2026Updated 2 weeks ago
- Code associated with the paper "Exploring and Mapping Chemical Space with Molecular Assembly Trees"☆23Sep 29, 2021Updated 4 years ago
- Software for running the Chemputer in association with the supporting publication in Science☆103Jul 28, 2022Updated 3 years ago
- ☆16Sep 30, 2024Updated last year
- Action sequence prediction for arbitrary chemical equations☆26Mar 29, 2021Updated 4 years ago
- A Python 3 class for communication with serial devices such as hotplate stirrers, vacuum pumps etc.☆13Jun 16, 2021Updated 4 years ago
- ☆16Apr 4, 2020Updated 5 years ago
- Optimising chemical reactions using machine learning☆141Sep 3, 2024Updated last year
- Interactive plots with chemical structures☆15Nov 14, 2019Updated 6 years ago
- Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.☆16Sep 10, 2025Updated 6 months ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆137Aug 5, 2022Updated 3 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- EMNLP 2022 Demo "SynKB: Semantic Search for Chemical Synthesis Procedures"☆16Oct 31, 2022Updated 3 years ago
- Use convolutional neural net to detect segment and classify material phases and vessels in chemistry lab and other setting involving mate…☆28Oct 8, 2021Updated 4 years ago
- ⚙️🐺 Robotic chemistry made easy☆32Mar 1, 2023Updated 3 years ago
- AlphaFlow Reinforcement Learning☆10Apr 13, 2023Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆90Feb 9, 2026Updated last month
- A collection of scripts which I have developed to use GROMACS, for both compute clusters and post-simulation analysis.☆11Jul 15, 2014Updated 11 years ago
- ☆12Sep 9, 2020Updated 5 years ago
- ☆22Jan 25, 2023Updated 3 years ago
- A variation on a standard Decision Tree such as that in sklearn, where nodes may be based on an aggregation of multiple splits.☆10May 24, 2024Updated last year
- An Introduction to Optimization Algorithms☆11Dec 26, 2020Updated 5 years ago
- Solver for pseudo-2D model of Li-ion battery based on Finite difference Method. Incorporation of JAX for the nonlinear solver.☆14Nov 19, 2020Updated 5 years ago
- An interpretable kNN based on aggregating the predictions of multiple 2d spaces.☆13Oct 21, 2024Updated last year
- Quantum mechanical descriptor generation☆56Oct 27, 2020Updated 5 years ago
- MD pharmacophores and virtual screening☆34Dec 15, 2023Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆47Apr 30, 2020Updated 5 years ago
- A Python implementation of DTINet☆16Oct 30, 2022Updated 3 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- From Jupyter to production: build an ML pipeline to train an AI image classifier using DevOps and CI/CD☆11May 2, 2024Updated last year
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effe…☆28Nov 5, 2025Updated 4 months ago
- [ICLR 2024] This is the official implementation for the paper: "Beyond imitation: Leveraging fine-grained quality signals for alignment"☆10May 5, 2024Updated last year
- Create PDF from XML file☆11Apr 27, 2020Updated 5 years ago
- [CVPR 25] MarkushGrapher: Joint Visual and Textual Recognition of Markush Structures☆38Oct 27, 2025Updated 4 months ago
- Optimizing Chemical Reactions with Deep Reinforcement Learning☆122Mar 3, 2021Updated 5 years ago
- ☆20Jan 31, 2021Updated 5 years ago