Big data Optimized data handling Visualization Workflow technologies

Big data GPU High performance computing Multi-scale & multi model simulations Optimized data handling Real time data analysis

FAIR Research Software Impact Software Citation

Cancer vaccine Convolutional Neural Network Deep Learning Framework Geometric Deep Learning Graph Neural Network Missense variant Protein-Protein Interaction Structural biology

Cheminformatics Chemistry Computational Chemistry

automation chemoinformatics Computational Chemistry coordination chemistry homogeneous catalysis pincer ligands python3 rdkit transition metal complexes

Computational Chemistry GPU High performance computing Machine learning quantum chemistry

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Chemistry Development Kit

Source, documentation, tests: MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis

QMCTorch