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
- Message Passing Neural Networks for Molecule Property Prediction☆11Updated 5 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- ☆12Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 4 years ago
- ☆26Updated 11 months ago
- ☆19Updated 2 years ago
- Hierarchical template correction for chemical reactions☆14Updated 8 months ago
- ☆13Updated last year
- Deep learning for compound price prediction☆19Updated 8 months ago
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- ☆16Updated 2 years ago
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆17Updated 2 years ago
- ☆12Updated 6 years ago
- Shows some of the ways molecule generation and optimization can go wrong☆16Updated last year
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆15Updated 2 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆9Updated 2 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆20Updated last year
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- ☆10Updated last year
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated last year
- ☆23Updated 10 months ago
- ☆14Updated 2 years ago
- ☆14Updated 3 years ago
- A new python package to visualize molecules in dots hover☆13Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- ☆28Updated last year