BenevolentAI / MolBERTLinks
☆146Updated 4 years ago
Alternatives and similar repositories for MolBERT
Users that are interested in MolBERT are comparing it to the libraries listed below
Sorting:
- Baselines models for GuacaMol benchmarks☆145Updated last year
- Moleculenet.ai Datasets And Splits☆105Updated 4 years ago
- Collection of data sets of molecules for a validation of properties inference☆115Updated 7 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆191Updated 4 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆66Updated 3 years ago
- ☆125Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- DeepSMILES - A variant of SMILES for use in machine-learning☆144Updated 4 years ago
- ☆165Updated last year
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated last month
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆199Updated 4 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆80Updated 2 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Updated 2 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆217Updated 2 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆248Updated 3 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆104Updated 5 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆205Updated 11 months ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆67Updated 3 years ago
- ☆99Updated 5 years ago
- A deep learning model for small molecule drug discovery and cheminformatics based on SMILES☆178Updated 2 years ago
- Template-free prediction of organic reaction outcomes☆161Updated 6 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆135Updated 3 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆181Updated 2 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆349Updated 6 months ago
- active learning for accelerated high-throughput virtual screening☆199Updated last year
- Facilitates searching, screening, and organizing large chemical databases☆169Updated last year
- The MinHashed Atom Pair fingerprint of radius 2☆119Updated 2 years ago