BenevolentAI / MolBERTLinks
☆139Updated 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☆143Updated last year
- ☆161Updated last year
- MoleculeNet benchmark dataset & MolMapNet dataset☆63Updated 3 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆189Updated 4 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated last year
- A deep learning model for small molecule drug discovery and cheminformatics based on SMILES☆171Updated 2 years ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆140Updated 4 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆81Updated last year
- Moleculenet.ai Datasets And Splits☆103Updated 4 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆209Updated 2 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 2 years ago
- ☆124Updated 2 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆246Updated 3 years ago
- ☆92Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆186Updated 3 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆150Updated 2 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆67Updated 2 years ago
- Collection of data sets of molecules for a validation of properties inference