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A MATLAB toolbox for Principal Component Analysis and unsupervised exploration of data structure

Chemometrics and intelligent laboratory systems, 2015-12, Vol.149, p.1-9

Ballabio, Davide

2015

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Classification tools in chemistry. Part 1: linear models. PLS-DA

Analytical methods, 2013-01, Vol.5 (16), p.3790

2013

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Multivariate comparison of classification performance measures

Chemometrics and intelligent laboratory systems, 2018-03, Vol.174, p.33-44

2018

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Comparison of different approaches to define the applicability domain of QSAR models

Molecules (Basel, Switzerland), 2012-04, Vol.17 (5), p.4791-4810

2012

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Parsimonious Optimization of Multitask Neural Network Hyperparameters

Molecules (Basel, Switzerland), 2021-11, Vol.26 (23), p.7254

2021

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Self-Organizing Map and Relational Perspective Mapping for the Accurate Visualization of High-Dimensional Hyperspectral Data

Analytical chemistry (Washington), 2020-08, Vol.92 (15), p.10450-10459

2020

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Multi-Task Neural Networks and Molecular Fingerprints to Enhance Compound Identification from LC-MS/MS Data

Molecules (Basel, Switzerland), 2022-09, Vol.27 (18), p.5827

2022

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The Kohonen and CP-ANN toolbox: A collection of MATLAB modules for Self Organizing Maps and Counterpropagation Artificial Neural Networks

Chemometrics and intelligent laboratory systems, 2009-10, Vol.98 (2), p.115-122

2009

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ToF-SIMS and Machine Learning for Single-Pixel Molecular Discrimination of an Acrylate Polymer Microarray

Analytical chemistry (Washington), 2020-05, Vol.92 (9), p.6587-6597

2020

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From the Streets to the Judicial Evidence: Determination of Traditional Illicit Substances in Drug Seizures by a Rapid and Sensitive UHPLC-MS/MS-Based Platform

Molecules (Basel, Switzerland), 2022-12, Vol.28 (1), p.164

2022

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Effectiveness of molecular fingerprints for exploring the chemical space of natural products

Journal of cheminformatics, 2024-03, Vol.16 (1), p.35-35, Article 35

2024

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Artificial Intelligence and Machine Learning Methods to Evaluate Cardiotoxicity following the Adverse Outcome Pathway Frameworks

Toxics (Basel), 2024-01, Vol.12 (1), p.87

2024

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Quantitative structure–activity relationships to predict sweet and non-sweet tastes

Theoretical chemistry accounts, 2016-03, Vol.135 (3), Article 66

2016

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Multiblock variance partitioning: A new approach for comparing variation in multiple data blocks

Analytica chimica acta, 2008-05, Vol.615 (1), p.18-29

2008

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Enhanced Visualization and Interpretation of XMCD‐PEEM Data Using SOM‐RPM Machine Learning

Advanced materials interfaces, 2023-12, Vol.10 (36), p.n/a

2023

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ChemTastesDB: A curated database of molecular tastants

Food chemistry. Molecular sciences, 2022-07, Vol.4, p.100090-100090, Article 100090

2022

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A QSTR-Based Expert System to Predict Sweetness of Molecules

Frontiers in chemistry, 2017-07, Vol.5, p.53-53

2017

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Prediction of Acute Aquatic Toxicity toward Daphnia Magna by using the GA-kNN Method

Alternatives to laboratory animals, 2014-03, Vol.42 (1), p.31-41

2014

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Improving bitter pit prediction by the use of X-ray fluorescence (XRF): A new approach by multivariate classification

Frontiers in plant science, 2022-11, Vol.13, p.1033308-1033308

2022

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Identification of Photodegradation Products of Escitalopram in Surface Water by HPLC-MS/MS and Preliminary Characterization of Their Potential Impact on the Environment

Separations, 2022-10, Vol.9 (10), p.289

2022

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Condensed Phase Membrane Introduction Mass Spectrometry: A Direct Alternative to Fully Exploit the Mass Spectrometry Potential in Environmental Sample Analysis

Separations, 2023-02, Vol.10 (2), p.139

2023

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Towards global QSAR model building for acute toxicity: Munro database case study

International journal of molecular sciences, 2014-10, Vol.15 (10), p.18162-18174

2014

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Valorization of Side-Streams from a SSF Biorefinery Plant: Wheat Straw Lignin Purification Study

Bioresources, 2017-01, Vol.12 (1), p.1680-1696

2017

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Exploring the Relationship between Polymer Surface Chemistry and Bacterial Attachment Using ToF‐SIMS and Self‐Organizing maps

Advanced materials interfaces, 2023-03, Vol.10 (9), p.n/a

2023

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Assessing the validity of QSARs for ready biodegradability of chemicals: an applicability domain perspective

Current computer-aided drug design, 2014-01, Vol.10 (2), p.137-147

2014

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A MATLAB toolbox for Principal Component Analysis and unsupervised exploration of data structure

Classification tools in chemistry. Part 1: linear models. PLS-DA

Multivariate comparison of classification performance measures

Comparison of different approaches to define the applicability domain of QSAR models

Parsimonious Optimization of Multitask Neural Network Hyperparameters

Self-Organizing Map and Relational Perspective Mapping for the Accurate Visualization of High-Dimensional Hyperspectral Data

Multi-Task Neural Networks and Molecular Fingerprints to Enhance Compound Identification from LC-MS/MS Data

The Kohonen and CP-ANN toolbox: A collection of MATLAB modules for Self Organizing Maps and Counterpropagation Artificial Neural Networks

ToF-SIMS and Machine Learning for Single-Pixel Molecular Discrimination of an Acrylate Polymer Microarray

From the Streets to the Judicial Evidence: Determination of Traditional Illicit Substances in Drug Seizures by a Rapid and Sensitive UHPLC-MS/MS-Based Platform

Effectiveness of molecular fingerprints for exploring the chemical space of natural products

Artificial Intelligence and Machine Learning Methods to Evaluate Cardiotoxicity following the Adverse Outcome Pathway Frameworks

Quantitative structure–activity relationships to predict sweet and non-sweet tastes

Multiblock variance partitioning: A new approach for comparing variation in multiple data blocks

Enhanced Visualization and Interpretation of XMCD‐PEEM Data Using SOM‐RPM Machine Learning

ChemTastesDB: A curated database of molecular tastants

A QSTR-Based Expert System to Predict Sweetness of Molecules

Prediction of Acute Aquatic Toxicity toward Daphnia Magna by using the GA-kNN Method

Improving bitter pit prediction by the use of X-ray fluorescence (XRF): A new approach by multivariate classification

Identification of Photodegradation Products of Escitalopram in Surface Water by HPLC-MS/MS and Preliminary Characterization of Their Potential Impact on the Environment

Condensed Phase Membrane Introduction Mass Spectrometry: A Direct Alternative to Fully Exploit the Mass Spectrometry Potential in Environmental Sample Analysis

Towards global QSAR model building for acute toxicity: Munro database case study

Valorization of Side-Streams from a SSF Biorefinery Plant: Wheat Straw Lignin Purification Study

Exploring the Relationship between Polymer Surface Chemistry and Bacterial Attachment Using ToF‐SIMS and Self‐Organizing maps

Assessing the validity of QSARs for ready biodegradability of chemicals: an applicability domain perspective

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