Stars
Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.
A fully open source biomolecular structure prediction model based on AlphaFold3
Notebooks to follow along with "Deep Learning for Biology" Chapters 2 to 6.
CheMeleon Descriptor-based Foundation Model
Machine Learning dataset splitting for life sciences.
SchNet - a deep learning architecture for quantum chemistry
Modular Training and Evaluation of Neural Networks
SMILES Pair Encoding: A data-driven substructure representation of chemicals
COATI: multi-modal contrastive pre-training for representing and traversing chemical space
The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.
ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation
A multi-task learning example for the paper https://arxiv.org/abs/1705.07115
Multi-task learning using uncertainty to weigh losses for scene geometry and semantics, Auxiliary Tasks in Multi-task Learning
Robust representation of semantically constrained graphs, in particular for molecules in chemistry
This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real …
University of Florida PhD dissertation example in Latex
*PRIVATE* Sandbox repository with implementations of new features
The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.