☆10Jul 30, 2024Updated last year
Alternatives and similar repositories for substrate_scope_contrastive_learning
Users that are interested in substrate_scope_contrastive_learning are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Apr 15, 2024Updated 2 years ago
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated last year
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆28Feb 25, 2026Updated 2 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- ☆15Apr 14, 2023Updated 3 years 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.
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆21Feb 20, 2025Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆30Oct 18, 2024Updated last year
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- This repository contains a reaction condition selector.☆15Mar 19, 2025Updated last year
- Structure-based drug design based on Retrieval Augmented Generation☆27Nov 7, 2025Updated 5 months ago
- ☆11May 22, 2024Updated last year
- ☆23Jan 17, 2026Updated 3 months ago
- ☆13Oct 9, 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.
- ☆11Aug 13, 2025Updated 8 months ago
- Synthetic Accessibility via Fragment Assembly Generation☆23Apr 18, 2026Updated last week
- ☆13Mar 28, 2025Updated last year
- Chemprop benchmarking scripts and data for v1☆32Jun 4, 2024Updated last year
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- ☆22Mar 11, 2023Updated 3 years ago
- ☆12Oct 9, 2024Updated last year
- [Sci. Adv. 2026] The official repository of our paper "Steering Semi-flexible Molecular Diffusion Model for Structure-Based Drug Design w…☆21Apr 18, 2026Updated last week
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆62Feb 24, 2026Updated 2 months ago
- ☆35Jul 19, 2024Updated last year
- Mol-Opt: a toolbox for molecular design☆24Apr 15, 2024Updated 2 years ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆36Apr 6, 2026Updated 3 weeks ago
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 2 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆34Mar 24, 2025Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- GraphRXN☆31May 22, 2023Updated 2 years ago
- ☆13Feb 20, 2024Updated 2 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.
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Aug 20, 2021Updated 4 years ago
- ☆14Jan 30, 2025Updated last year
- Visualizing the space of chemical reactions with the parametric (learnable) t-SNE.☆16May 5, 2022Updated 3 years ago
- EC-Conf: An Ultra-fast Diffusion Model for Molecular conformation Generation with Equivariant Consistency☆12Mar 28, 2024Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆50Mar 11, 2024Updated 2 years ago