Accelerating Bayesian reaction optimization with limited data
☆13Aug 5, 2023Updated 3 years ago
Alternatives and similar repositories for multitask
Users that are interested in multitask are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Clean chemical data quickly☆14Jun 24, 2023Updated 3 years ago
- Fast, lightweight reaction classification with high granularity☆33Jul 13, 2026Updated 3 months ago
- ☆11Mar 2, 2023Updated 3 years ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆105Sep 3, 2026Updated last month
- Analyzing thin-layer chromatography (TLC) chromatograms☆18May 6, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Useful tips and tricks for chemists in a hurry, trying to get started with Blender 3D.☆11Apr 27, 2025Updated last year
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- ☆24Nov 10, 2020Updated 5 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆31Oct 18, 2024Updated 2 years ago
- Chemios Framework 👨🏾🔬: Accelerating Science through Automation☆37Dec 10, 2021Updated 4 years ago
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆44May 13, 2025Updated last year
- ☆24Aug 24, 2023Updated 3 years ago
- Deterministic classification, naming, and analysis of chemical reactions☆60Aug 10, 2026Updated 2 months ago
- ☆15Jun 8, 2022Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Automagically resolve the best structure for molecules across several databases from identifiers☆51Updated this week
- Python input file generators for Avogadro 2☆16Updated this week
- Molecular Descriptors with Actively Identified Subsets☆18Aug 25, 2025Updated last year
- ☆19Oct 15, 2025Updated last year
- Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)☆31Apr 2, 2025Updated last year
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆32Jul 1, 2024Updated 2 years ago
- The source code of "DiffSpectra: Molecular Structure Elucidation from Spectra using Diffusion Models"☆11Oct 18, 2026Updated last week
- QM40 is a QMx type of dataset which includes 150K molecules optimized from B3LYP/6-31G(2df,p) level of theory in the Gaussian16 with QM p…☆24Mar 25, 2025Updated last year
- Chemical reaction data cleaning☆32Apr 19, 2022Updated 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.
- ☆25Oct 23, 2026Updated last week
- Tools to train synthesis prediction models☆31Feb 11, 2026Updated 8 months ago
- SMILES Toolkit☆27Sep 2, 2026Updated last month
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆127Jul 14, 2025Updated last year
- Augmenting Polymer Datasets via Iterative Rearrangement☆13Jun 30, 2023Updated 3 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- ☆19Aug 4, 2024Updated 2 years ago
- Tools for polymer molecular dynamics simulations☆18Aug 28, 2026Updated 2 months ago
- python code for Multi-Coordinate Driving (MCD) method☆17Jul 16, 2024Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A Library for Gaussian Processes in Chemistry☆258Oct 11, 2024Updated 2 years ago
- It includes that are must for deep learning☆10Updated this week
- ☆11Apr 10, 2022Updated 4 years ago
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆90Mar 12, 2023Updated 3 years ago
- A simple example of VAEs with KANs☆12May 17, 2024Updated 2 years ago
- The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental i…☆24Sep 20, 2021Updated 5 years ago
- Hierarchical template correction for chemical reactions☆23Aug 9, 2024Updated 2 years ago