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CL-SMILES
CL-SMILES PublicEnhancing Low-Cost Molecular Property Prediction with Contrastive Learning on SMILES Representations
Python
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Interpretable and computationally efficient GPR model for BRAF pIC50 prediction, achieving performance comparable to stacking approaches with reduced feature dimensionality.
CIDAG/GPR-BRAF-Model’s past year of commit activity - CoPolyGNN Public
The official PyTorch implementation of CoPolyGNN: Mitigating Data Scarcity in Polymer Property Prediction via Multi-task Auxiliary Learning. CoPolyGNN integrates a GNN-based monomer encoder with an attention-based readout function to learn copolymer representations at multiple scales while also handling simpler cases such as homopolymers.
CIDAG/CoPolyGNN’s past year of commit activity - Adspt Public
Toolbox for the paper: Cut-SOAP: A Descriptor for Machine Learning–Driven Adsorption Potential Energy Surface Modeling
CIDAG/Adspt’s past year of commit activity - SMICLR Public
The official PyTorch implementation of SMICLR: Contrastive Learning on Multiple Molecular Representations for Semisupervised and Unsupervised Representation Learning. SMICLR jointly trains a graph encoder and an encoder for the simplified molecular-input line-entry system (SMILES) string to perform the contrastive learning objective.
CIDAG/SMICLR’s past year of commit activity - CL-SMILES Public
Enhancing Low-Cost Molecular Property Prediction with Contrastive Learning on SMILES Representations
CIDAG/CL-SMILES’s past year of commit activity - qcalc Public
qcalc is a lightweight command-line interface that helps you set up, run, analyze, and visualize FHI-aims electronic-structure calculations. It covers routine tasks such as generating control.in, geometry.in, and XYZ files, preparing queue/job scripts, post-processing outputs, and plotting results.
CIDAG/qcalc’s past year of commit activity - Adsorption-Analysis Public
This tool reads XYZ files of adsorption systems and cluster them using K-Means and other auxiliary Machine Learning techniques.
CIDAG/Adsorption-Analysis’s past year of commit activity - antoniovitor_gnn Public
CIDAG/antoniovitor_gnn’s past year of commit activity - Cun-PES Public
Code sharing repository associated with the manuscript Theoretical Framework based on Molecular Dynamics and Data Mining Analyses to the Study of the Potential Energy Surfaces of Finite-size Particles.
CIDAG/Cun-PES’s past year of commit activity
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