Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.
☆13Feb 19, 2025Updated last year
Alternatives and similar repositories for IDD-papers-generative-applicability-domains
Users that are interested in IDD-papers-generative-applicability-domains are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆41Oct 30, 2023Updated 2 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆28Nov 28, 2024Updated last year
- ☆15Jan 21, 2025Updated last year
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆32Apr 10, 2026Updated last month
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Sep 13, 2022Updated 3 years ago
- 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.
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Materials from the 2022 UGM☆46Oct 31, 2022Updated 3 years ago
- Yet another ML method comparison☆16Nov 20, 2022Updated 3 years ago
- ☆42Nov 10, 2020Updated 5 years ago
- A quantitative benchmark and analysis of molecular large language models.☆19Jun 3, 2025Updated 11 months ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆22May 11, 2023Updated 3 years ago
- ☆13Oct 6, 2024Updated last year
- Chemprop benchmarking scripts and data for v1☆33Jun 4, 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.
- ScanFold is an RNA sequence scanning pipeline which attempts to identify potentially functional RNA secondary structures. This is done by…☆20Nov 11, 2022Updated 3 years ago
- ☆24Jun 23, 2021Updated 4 years ago
- fuses molecular language and graph representation for property prediction☆25Jun 1, 2024Updated last year
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆27Aug 18, 2024Updated last year
- Multi-nucleotide Variation Annotation Corrector☆11Dec 13, 2022Updated 3 years ago
- Browser-based tool for visualizing and analyzing germline copy number variants in genomic data☆11Nov 7, 2024Updated last year
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 7 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated last year
- 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.
- A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.☆27Feb 8, 2024Updated 2 years ago
- ☆22Sep 24, 2022Updated 3 years ago
- ☆26Sep 28, 2021Updated 4 years ago
- RDKit related blog posts, notebooks, and data.☆154Jan 24, 2026Updated 4 months ago
- A web based application predicts water solubility of any given chemical compound known or unknown☆14Jul 4, 2021Updated 4 years ago
- The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules st…☆10Aug 31, 2021Updated 4 years ago
- Differential gene expression analysis on RNA-seq data☆13Apr 26, 2024Updated 2 years ago
- Repository for molar crate and its dependencies☆52Updated this week
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆38Oct 13, 2025Updated 7 months 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.
- ☆14May 9, 2024Updated 2 years ago
- Data-driven chemical-induced toxicity prediction by machine learning using chemical and bioactivity data☆10Feb 7, 2017Updated 9 years ago
- ☆11May 18, 2026Updated last week
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.☆14Oct 4, 2021Updated 4 years ago
- JupyterCon Website☆14Mar 3, 2023Updated 3 years ago
- Thompson Sampling☆80May 7, 2025Updated last year