// computational materials science · ai/ml
Designing materials with data & simulation.
I build data-driven approaches—informed by multi-fidelity data—to uncover structure–property relationships, guide experiments, and accelerate the materials design cycle.
latest news
Jun 2026 · invited talk
Accelerating Quantum Materials Discovery Workshop
"Physics-based representations for data-efficient ML in MOF screening."
Jun 2026 · paper
New paper in Molecular Systems Design & Engineering
Our work on 2D interaction-parameter histograms as a versatile nanoporous-material representation for ML prediction of adsorption is now an Advance Article.
from the blog
EN · opinion
Why data efficiency is the real bottleneck in materials ML
Most headlines about machine learning celebrate scale: more parameters, more data, more compute. In materials science, that framing quietly misleads us. Our...
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Reseña: «El gen» de Siddhartha Mukherjee
Pocos libros logran que la historia de una idea científica se lea como una novela. El gen lo consigue: Mukherjee entrelaza la...
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