☆13Oct 6, 2024Updated last year
Alternatives and similar repositories for atom-based_uncertainty_model
Users that are interested in atom-based_uncertainty_model are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Message Passing Neural Networks for Molecule Property Prediction☆12Jan 17, 2020Updated 6 years ago
- ☆23Dec 4, 2024Updated last year
- ☆17Feb 8, 2024Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 6 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆50Oct 8, 2020Updated 5 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- ☆23Mar 25, 2025Updated last year
- ☆13Nov 26, 2024Updated last year
- ☆16Jan 2, 2024Updated 2 years ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆31Jan 5, 2023Updated 3 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Oct 26, 2020Updated 5 years ago
- ☆13Oct 9, 2024Updated last year
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆13Feb 19, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆19Feb 5, 2024Updated 2 years ago
- Pipeline for assessing the tractability of potential targets (starting from Gene IDs)☆30Feb 9, 2025Updated last year
- ☆28Oct 31, 2022Updated 3 years ago
- Deep Learning for Molecular Property Prediction in the Foundation Model Era☆15May 6, 2026Updated 3 months ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- ☆14Oct 23, 2024Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆100Aug 25, 2021Updated 4 years ago
- ☆42Mar 26, 2025Updated last year
- Multimodal aid for mining of chemical reactions from PDFs☆39Jun 25, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Bokeh extensions to plot molecules easily☆11Jul 14, 2025Updated last year
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 7 years ago
- Extracting medicinal chemistry intuition via preference machine learning☆121Jun 12, 2026Updated 2 months ago
- Machine learning lecture (3Q) materials in Tokyo Tech☆11Nov 24, 2021Updated 4 years ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆33Jul 29, 2025Updated last year
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Updated this week
- ☆12Jun 14, 2025Updated last year
- ☆11Jul 30, 2025Updated last year
- ☆26Jun 2, 2026Updated 2 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A unified tree search framework for molecular generation.☆20Jul 21, 2026Updated 3 weeks ago
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 3 years ago
- Dashboard for LLM Drug Discovery Challenge.☆14Sep 6, 2023Updated 2 years ago
- ☆18Sep 30, 2025Updated 10 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- ☆16Dec 24, 2016Updated 9 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆36Jul 24, 2026Updated 2 weeks ago