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6 results in Keywords: supervised learning

Explainable GNN Framework Guided by Local Chemical Features to Predict Binding Energies in Bimetallic Alloys

Andrés Felipe Usuga, CS Praveen, Aleix Comas-Vives

Version 2 posted 11 September 2025

497

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by ChemRxiv

Multi Analyte Concentration Analysis of Marine Samples Through Regression Based Machine Learning

Nicole North, Jessica Clark, Abigail Enders, Alex Grooms, Salmika Wairegi, Kezia Duah, Efthimia Palassis-Naziri, Abraham Badu-Tawiah, Heather Allen

Version 2 posted 16 May 2024

487

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by ChemRxiv

Machine Learning for Enhanced Identification in RPLC/HRMS Non-Targeted Workflows

Hiu Lok NGAN, Viktoriia Turkina, Denice van Herwerden, Hong Yan, Zongwei Cai, Saer Samanipour

Version 2 posted 29 January 2025

1,236

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1

Citations

by ChemRxiv

Uncovering Internal Prediction Mechanisms of Transformer-Based Chemical Foundation Models

Alexander Müller, Juan Cardenas-Cartagena, Robert Pollice

Version 1 posted 14 November 2025

200

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by ChemRxiv

Quantitative Criterion for AIEgens

Junyi Gong, Jacky W. Y. Lam, Ben Zhong Tang

Version 1 posted 28 October 2020

527

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by ChemRxiv

Finding the Limits of Machine Learning in Optimization

David A Edwards, Binan Gu, Katherine Johnston, Maia Wichman, Maxim Zyskin

Version 2 posted 08 November 2022

279

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