aamini / chempropLinks
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
☆123Updated 4 years ago
Alternatives and similar repositories for chemprop
Users that are interested in chemprop are comparing it to the libraries listed below
Sorting:
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- ☆67Updated 3 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 5 months ago
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆87Updated 2 years ago
- ☆92Updated 2 years ago
- ☆161Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 3 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year
- pythonic interface to virtual screening software☆89Updated 2 years ago
- Molecular Set Representation Learning☆47Updated last month
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 10 months ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated last year
- The graph-convolutional neural network for pka prediction☆82Updated last year
- 3D molecular fingerprints☆132Updated 6 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆69Updated 3 months ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆79Updated 2 years ago
- The official repository of Uni-pKa☆68Updated 5 months ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆81Updated last year
- Integrated physics-based and ligand-based modeling.☆64Updated 3 years ago
- Machine learning predictions of bond dissociation energy☆64Updated 11 months ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- ☆91Updated last year
- ☆21Updated 3 years ago
- Graph-based genetic algorithm☆88Updated 4 years ago
- ☆66Updated 2 years ago
- Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.☆59Updated this week
- Baselines models for GuacaMol benchmarks☆141Updated last year
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆155Updated 10 months ago