josejimenezluna / xaibench_tf
Supporting models and data to doi 10.1021/acs.jcim.1c01163
☆15Updated 2 years ago
Alternatives and similar repositories for xaibench_tf:
Users that are interested in xaibench_tf are comparing it to the libraries listed below
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- ☆25Updated 10 months ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- ☆22Updated 9 months ago
- ☆13Updated last year
- ☆12Updated 4 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- ☆18Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 4 years ago
- ☆12Updated 6 years ago
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆15Updated 2 years ago
- Shows some of the ways molecule generation and optimization can go wrong☆16Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Updated 2 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆13Updated 3 years ago
- Hierarchical template correction for chemical reactions☆14Updated 6 months ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆13Updated 2 years ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆14Updated 3 months ago
- ☆14Updated 2 years ago
- ☆36Updated last year
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated last year
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 3 years ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆17Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- ☆21Updated 2 years ago
- A deep reinforcement learning library for conformer generation.☆19Updated 10 months ago
- Deep learning for compound price prediction☆19Updated 6 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 4 months ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago