gncs / molgym
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
☆118Updated last year
Related projects: ⓘ
- Baselines models for GuacaMol benchmarks☆133Updated 7 months ago
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Updated 3 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆119Updated last month
- ☆68Updated 2 years ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆73Updated last year
- [ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation☆93Updated last year
- ☆85Updated 2 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆76Updated last year
- Codebase for Cormorant Neural Networks☆59Updated 2 years ago
- A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks☆124Updated 2 years ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆67Updated 10 months ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆250Updated 7 months ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆44Updated 4 months ago
- ☆172Updated 3 months ago
- ☆153Updated 6 months ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆129Updated 2 years ago
- G-SchNet - a generative model for 3d molecular structures☆129Updated last year
- ☆160Updated 2 years ago
- ATOM3D: tasks on molecules in three dimensions☆298Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆75Updated 3 years ago
- ☆61Updated 5 years ago
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆82Updated last year
- Fréchet ChemNet Distance on PyTorch☆45Updated 5 years ago
- An experimental repo for experimenting with PyTorch models☆34Updated last year
- Boltzmann Generators and Normalizing Flows in PyTorch☆138Updated 7 months ago
- A Library for Gaussian Processes in Chemistry☆203Updated last month
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆82Updated 8 months ago
- Collection of data sets of molecules for a validation of properties inference☆96Updated 6 years ago
- ☆120Updated last year
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆49Updated last year