☆15Jun 8, 2022Updated 4 years ago
Alternatives and similar repositories for ActiveTransfer
Users that are interested in ActiveTransfer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
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…☆139Aug 5, 2022Updated 3 years ago
- ☆12Jun 14, 2022Updated 4 years ago
- ☆14Apr 12, 2026Updated 2 months 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.
- 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☆13Mar 29, 2021Updated 5 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆12Nov 17, 2023Updated 2 years ago
- 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.☆13Jan 17, 2022Updated 4 years ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Sep 21, 2024Updated last year
- Probing the limitations of multimodal language models for chemistry and materials research☆24Feb 1, 2026Updated 5 months ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆94Feb 17, 2026Updated 4 months ago
- Library for modeling molecules and reactions in pytorch☆18Oct 5, 2025Updated 8 months ago
- ☆10Dec 17, 2020Updated 5 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆97Apr 13, 2026Updated 2 months ago
- Yandex.Praktikum Data Engineering workshop materials☆12Feb 18, 2023Updated 3 years ago
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated 2 months ago
- Automated Transition States Builder☆11Jun 1, 2023Updated 3 years ago
- ☆16Oct 8, 2023Updated 2 years ago
- Extremly fast c++/python symbolic regression library based on parallel local search.☆20Aug 21, 2025Updated 10 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- List of papers on robust Bayesian optimization☆17Dec 2, 2021Updated 4 years ago
- ☆12Sep 9, 2020Updated 5 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆82Jun 1, 2025Updated last year
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 3 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 4 years ago
- ☆11Oct 1, 2025Updated 8 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆209Aug 12, 2021Updated 4 years ago
- Series of articles covering probabilistic approaches to deep learning.☆10Jan 17, 2023Updated 3 years ago
- ☆11Dec 27, 2021Updated 4 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.
- Collect all media resources in one telegram bot☆11Aug 3, 2023Updated 2 years ago
- code for ZStruct-2☆15Aug 31, 2024Updated last year
- A Python 3 class for communication with serial devices such as hotplate stirrers, vacuum pumps etc.☆15Jun 16, 2021Updated 5 years ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 2 years ago
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆16Oct 26, 2022Updated 3 years ago
- Library for processing molecules and reactions in python way☆52Jun 9, 2026Updated 3 weeks ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆49Mar 2, 2021Updated 5 years ago