aamini / chemprop
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
☆121Updated 3 years ago
Alternatives and similar repositories for chemprop:
Users that are interested in chemprop are comparing it to the libraries listed below
- active learning for accelerated high-throughput virtual screening☆181Updated 10 months ago
- Baselines models for GuacaMol benchmarks☆138Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆61Updated last month
- ☆68Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆124Updated 8 months ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆77Updated last year
- pythonic interface to virtual screening software☆86Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆107Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆77Updated 4 years ago
- ☆158Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆179Updated 2 weeks ago
- ☆123Updated last year
- ☆125Updated 2 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- Code for "Lipophilicity Prediction with Multitask Learning and Molecular Substructures Representation" paper. Machine Learning for Molecu…☆32Updated 3 years ago
- ☆84Updated last year
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆149Updated 6 months ago
- G-SchNet - a generative model for 3d molecular structures☆135Updated 2 years ago
- ☆87Updated 2 years ago
- Δ-QML for medicinal chemistry☆98Updated last year
- Integrated physics-based and ligand-based modeling.☆61Updated 2 years ago
- An experimental repo for experimenting with PyTorch models☆35Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆162Updated 2 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆65Updated 4 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆167Updated last month
- Generative model for molecular distance geometry☆39Updated 2 years ago
- Database of Interacting Protein Structures (DIPS)☆99Updated last year
- Novel molecules from a reference shape!☆84Updated last year