Tiago Botari

Tiago Botari

Senior Researcher, Scientific Machine Learning @ ASML

I work at the intersection of scientific machine learning, materials science, and engineering. I started out in computational physics, simulating 2D materials and dynamic systems, and gradually moved into materials informatics and text-mined databases. These days I build physics-informed and hybrid ML models that bring simulations and experimental data together, using them to advance materials for the semiconductor industry and to crack problems in inverse modeling, metrology, and defect inspection on the chip line. I care a lot about keeping these models interpretable and well-calibrated, so the AI behind them stays trustworthy and easy to audit.

Materials Science × Machine Learning

I started in computational materials science — running atomistic simulations of 2D materials such as silicene, graphene, and carbon nitrides, and building text-mined materials databases and composition–property models. That foundation now shapes how I apply machine learning: grounding data-driven models in physics so they stay reliable on real materials and manufacturing problems.

Atomistic Simulation (DFT, MD) 2D Materials Materials Informatics Composition–Property Prediction Physics-Informed ML Surrogate Models

Selected Highlights

Recent publications and patents in Scientific Machine Learning

Featured Publications

NLS: An accurate and yet easy-to-interpret prediction method

Neural Networks, 2023

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Explainable machine learning algorithms to predict glass transition temperature

Acta Materialia, 2020

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MeLIME: Meaningful local explanation for machine learning models

arXiv preprint, 2020

Text-mined dataset of inorganic materials synthesis recipes

Scientific Data, 2019

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Towards rational design of carbon nitride photocatalysts of cyanamide 'defects' as catalytically relevant sites

Nature Communications, 2016

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Featured Patents

Method and System for Predicting Metrology Data Using a Neural Network

WO2025247596A1 · 2025

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Defect Identification and Segmentation Without Labeled Data

EP4607460A2 · 2025

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Measurement Charge Removal Using Diffusion Models

EP4607453A2 · 2025

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Contrastive Deep Learning for Defect Inspection

WO2025108661A1 · 2025

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