SteshinSS / lohi_splitterLinks
Lo-Hi Splitter for Modern Splits of Molecular Datasets
☆53Updated last month
Alternatives and similar repositories for lohi_splitter
Users that are interested in lohi_splitter are comparing it to the libraries listed below
Sorting:
- Lo-Hi: Practical ML Drug Discovery Benchmark paper☆11Updated last year
- Spatial Epitope Modeling with Artificial intelligence (SEMA)☆42Updated last year
- Recursion's molecular foundation model☆57Updated 2 months ago
- A foundational package for molecular predictive modelling☆96Updated 10 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆65Updated 5 months ago
- Learning with uncertainty for biological discovery and design☆34Updated 2 years ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆94Updated 8 months ago
- ☆44Updated last year
- Foster the development of impactful AI models in drug discovery.☆133Updated last week
- Resources for Generalisable Protein Complex Prediction☆17Updated 10 months ago
- ☆32Updated last year
- pythonic interface to virtual screening software☆88Updated 2 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- Machine Learning Designs Non-Hemolytic Antimicrobial Peptides☆35Updated 4 years ago
- ☆90Updated last year
- pre-training BERT with molecular data☆48Updated 3 years ago
- Python for chemoinformatics☆113Updated 4 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆23Updated 3 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Updated 6 years ago
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆64Updated 2 years ago
- ☆45Updated 3 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆165Updated 2 years ago
- Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.☆58Updated 2 months ago
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆150Updated last week
- Fusion models for Atomic and molecular STructures (FAST)☆91Updated 2 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆63Updated 3 years ago
- A single model for all your molecular design tasks☆139Updated 8 months ago
- ☆30Updated 3 years ago
- Awesome list of the data and AI/ML related projects with direct Life Science Companies participation