☆15Jun 8, 2022Updated 3 years ago
Alternatives and similar repositories for ActiveTransfer
Users that are interested in ActiveTransfer are comparing it to the libraries listed below
Sorting:
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated last year
- The High Throughput Experimentation Analyzer (HiTEA) modules as described in "Probing the Chemical 'Reactome' with High Throughput Experi…☆12Feb 12, 2024Updated 2 years 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
- ☆12Jun 14, 2022Updated 3 years ago
- ☆12Mar 5, 2026Updated 2 weeks ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆30Oct 18, 2024Updated last year
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆11Nov 17, 2023Updated 2 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- Reinforcement learning prioritizes general applicability in reaction optimization☆23Mar 7, 2025Updated last year
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Sep 21, 2024Updated last year
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Probing the limitations of multimodal language models for chemistry and materials research☆23Feb 1, 2026Updated last month
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆90Feb 17, 2026Updated last month
- Library for modeling molecules and reactions in pytorch☆17Oct 5, 2025Updated 5 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆91Feb 9, 2026Updated last month
- ☆13Sep 14, 2021Updated 4 years ago
- ☆10Dec 17, 2020Updated 5 years ago
- Yandex.Praktikum Data Engineering workshop materials☆12Feb 18, 2023Updated 3 years ago
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated last month
- Automated Transition States Builder☆11Jun 1, 2023Updated 2 years ago
- ☆15Oct 8, 2023Updated 2 years ago
- Extremly fast c++/python symbolic regression library based on parallel local search.☆19Aug 21, 2025Updated 7 months ago
- List of papers on robust Bayesian optimization☆17Dec 2, 2021Updated 4 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆204Aug 12, 2021Updated 4 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆81Jun 1, 2025Updated 9 months ago
- ☆12Sep 9, 2020Updated 5 years ago
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 3 years ago
- ☆11Oct 1, 2025Updated 5 months ago
- Series of articles covering probabilistic approaches to deep learning.☆10Jan 17, 2023Updated 3 years ago
- code for ZStruct-2☆14Aug 31, 2024Updated last year
- ☆11Dec 27, 2021Updated 4 years ago
- Collect all media resources in one telegram bot☆11Aug 3, 2023Updated 2 years ago
- A Python 3 class for communication with serial devices such as hotplate stirrers, vacuum pumps etc.☆13Jun 16, 2021Updated 4 years ago
- Library for processing molecules and reactions in python way☆49Mar 7, 2026Updated 2 weeks ago
- An LLM-powered tool to help sift through the arxiv☆16Feb 10, 2026Updated last month
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 2 years ago