Tree-Invent: A novel molecular generative model constrained with topological tree
☆14Jul 26, 2023Updated 2 years ago
Alternatives and similar repositories for Tree-Invent
Users that are interested in Tree-Invent are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Oct 9, 2024Updated last year
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- ☆15Apr 14, 2023Updated 3 years ago
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 2 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.
- ☆14May 15, 2024Updated 2 years ago
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 2024Updated last year
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 3 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- BayeshERG Official Repository☆16May 30, 2025Updated last year
- ☆28Oct 31, 2022Updated 3 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆23Feb 20, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆31May 9, 2026Updated last month
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- A Molecular Benchmark for Disease and Target Based Machine Learning☆25Feb 9, 2022Updated 4 years ago
- ☆20Jul 3, 2024Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆31May 13, 2026Updated 3 weeks ago
- ☆22Jul 25, 2024Updated last year
- ☆10Jul 30, 2024Updated last year
- ☆13Apr 15, 2024Updated 2 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- ☆18Feb 2, 2026Updated 4 months ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated last year
- ☆11May 25, 2026Updated 2 weeks ago
- A fragment-based molecular assembly toolkit☆46May 6, 2026Updated last month
- Structure-based drug design based on Retrieval Augmented Generation☆28Nov 7, 2025Updated 7 months ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆17Sep 13, 2025Updated 8 months ago
- ☆24May 18, 2026Updated 3 weeks ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- 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.
- ☆87Jan 11, 2025Updated last year
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated 2 years ago
- ☆12Oct 9, 2024Updated last year
- Computer-aided synthesis planning☆54Updated this week
- Chemprop benchmarking scripts and data for v1☆33Jun 4, 2024Updated 2 years ago
- ☆42Mar 26, 2025Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆41Oct 30, 2023Updated 2 years ago