☆231May 23, 2024Updated 2 years ago
Alternatives and similar repositories for mol_opt
Users that are interested in mol_opt are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Mol-Opt: a toolbox for molecular design☆24Apr 15, 2024Updated 2 years ago
- ☆99Dec 19, 2022Updated 3 years ago
- Benchmarks for generative chemistry☆522Feb 11, 2024Updated 2 years ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆31Jul 17, 2023Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆212Feb 15, 2025Updated last year
- 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.
- Implementation of MolSearch paper☆24Sep 9, 2023Updated 2 years ago
- MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')☆29Jul 17, 2023Updated 2 years ago
- Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science☆1,256Jul 13, 2025Updated 11 months ago
- Deep generative models of 3D grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 26, 2024Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆241Apr 21, 2026Updated last month
- molfeat - the hub for all your molecular featurizers☆230May 27, 2025Updated last year
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆850May 17, 2025Updated last year
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 9 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆19Sep 14, 2022Updated 3 years ago
- Simple, lightweight package for genetic algorithms on molecules☆66Nov 3, 2024Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 2 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 4 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆325Jan 4, 2024Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Explainer for black box models that predict molecule properties☆352Apr 1, 2026Updated 2 months ago
- Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm☆80Jul 17, 2023Updated 2 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Sep 1, 2025Updated 9 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆97Aug 25, 2021Updated 4 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆290Jun 3, 2026Updated 2 weeks ago
- Some useful RDKit functions☆235Jun 1, 2026Updated 2 weeks ago
- ATOM3D: tasks on molecules in three dimensions☆319Mar 2, 2023Updated 3 years ago
- ☆55Feb 3, 2022Updated 4 years ago
- List of Molecular and Material design using Generative AI and Deep Learning☆944Updated this week
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 10 months ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆978Jul 8, 2024Updated last year
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆57Apr 18, 2022Updated 4 years ago
- 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.
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆134Aug 13, 2024Updated last year
- generative model for drug discovery☆64Oct 25, 2025Updated 7 months ago
- ☆50Oct 8, 2020Updated 5 years ago
- A Library for Gaussian Processes in Chemistry☆253Oct 11, 2024Updated last year
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆48Apr 30, 2024Updated 2 years ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆186May 24, 2026Updated 3 weeks ago
- Baselines models for GuacaMol benchmarks☆144Feb 16, 2024Updated 2 years ago