Pol Sanz Berman

Computational Chemist & ML Researcher

Tarragona, Spain github.com/pol-sb 0000-0001-8736-404X
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Professional Summary

Predoctoral Researcher in Computational Chemistry specializing in the end-to-end development of tooling and workflows for computational chemistry research, with a focus on machine learning interatomic potentials (MLIP). Expertise in Python-driven scientific computing, data pipelines, orchestration of automated workflows and data visualization. Proficient in managing Linux-based systems and interfacing with HPC environments and modern hardware to scale complex molecular simulations and accelerate catalyst discovery.

Experience

Chemical Data Analyst (Internship)

Cymit Quimica S.L.
  • Designed and implemented a data framework to generate a comprehensive taxonomy of +1M chemical products and their properties, integrating the resulting data infrastructure with the company's ERP, enabling dynamic classification and product categorization on their online marketplace.
  • Programmatically extracted and structured information from heterogeneous sources including chemical databases, OCR parsing tools, web scraping pipelines and on-the-fly molecular mechanics simulations.
  • Hands-on experience handling chemical taxonomies, structures, legislation, and regulations for controlled and dual-use substances, as well as their precursors.

Education

PhD in Computational Chemistry

Catalan Institute of Chemical Research (ICIQ) – Universitat Rovira i Virgili (URV)
  • Doctoral Thesis: Metal-oxide and oxide-oxide interfaces for CO₂ recycling (Supervisor: Prof. Nuria López)
  • Systematically designing machine learning interatomic potentials based on DFT simulations and automated active learning workflows to explore novel catalyst structures for metal-oxide and oxide-oxide interfaces and oxide-derived Cu catalysts for CO₂ reduction.

Master's Degree in Atomistic and Multiscale Computational Modelling

Universitat de Barcelona (UB) – Universitat Politècnica de Catalunya (UPC)
  • Master's Thesis: Modelling small-molecule interactions with intrinsically disordered protein condensates (Supervisor: Dr. Ramon Crehuet)
  • Studied the influence of small molecules on IDP liquid-liquid phase separation by developing a custom Python-based molecular dynamics framework for coarse-grained protein modeling.

Bachelor's Degree in Chemistry

Universitat de Barcelona (UB)
  • Undergraduate Thesis: Theoretical study of the relative stability of pyrrolidine enamines and their nitro derivatives. (Supervisors: Dra. Anna Maria Costa Arnau and Dr. Jaume Vilarrasa i Llorens)
  • Conducted an in silico study of the position of the equilibrium of several organocatalytic cycles using DFT methods, developing tooling to automate the procedure.

Research & Publications

An end-to-end framework for reactivity in heterogeneous catalysis

2026

Morandi, S., …, Sanz Berman, P., …, López, N.

Nature Chemical Engineering, 3, 169–180

Dynamic Polaronic Control of Metal Cluster Adaptability on Reducible Oxides

2026

Lulu Li, Julian Geiger, Pol Sanz Berman, Nuria López

J. Am. Chem. Soc., 148, 12, 12597–12608

Enhanced proton transport in Fluorine-free membranes by balancing confinement and pore chemistry

2025

Muhammad Saad Naeem, Zan Lian, Jordi Guardià, Ranga Rohit Seemakurthi, Pol Sanz Berman, Marta Giamberini, Ricard Garcia-Valls, Núria López

ChemRxiv preprint.

Polyethylene hydrogenolysis to liquid products over bimetallic catalysts with favorable environmental footprint and economics

2025

Iris Nogueroles-Langa, Yuzhen Ge, Cecilia Salah, Shibashish D Jaydev, Jordi Morales-Vidal, Pol Sanz Berman, Henrik Eliasson, Rolf Erni, Gonzalo Guillén-Gosálbez, Núria López, Antonio J Martín, Javier Pérez-Ramírez

Nature Communications, 16(1), 9791.

Water-hydroxide trapping in cobalt tungstate for proton exchange membrane water electrolysis

2024

Ranit Ram, Lu Xia, Hind Benzidi, Anku Guha, Viktoria Golovanova, Alba Garzon Manjon, David Llorens Rauret, Pol Sanz Berman, Marinos Dimitropoulos, Bernat Mundet, Ernest Pastor, Veronica Celorrio, Camilo A Mesa, Aparna M Das, Adrián Pinilla-Sánchez, Sixto Giménez, Jordi Arbiol, Núria López, F Pelayo Garcia de Arquer

Science, 384, 1373-1380

Presentations & Posters

Optimizing Active Learning Strategies for Neural Network Potentials in Catalyst Characterization Workflows

MAI4AM2025 conference in San Sebastian, Spain Talk

    Machine Learning Interatomic Potentials for Catalysis

    MLMMS workshop in Zadar, Croatia. Poster

    Active Learning workflows for catalyst characterization

    18th ICC conference in Lyon, France Poster

    Neural Network Potentials for catalyst characterization

    ML4MS Workshop in Ljubljana, Slovenia Poster

Grants

Predoctoral Grant

PRE2022-101291

Predoctoral fellowship linked to project PID2021-122516OB-I00, funded by the Spanish Ministry of Science and Innovation (MCIN/AEI/10.13039/501100011033) and by the FSE+.

Design

Cover Design

Digital Discovery Back cover design for Digital Discovery Journal, Issue 6, 2023.

Complementary Education

Deep Learning performance analysis: libraries and frameworks for optimization and parallelization

Barcelona Supercomputing Center AI Factory (BSC AIF)

Workshop on Deep Learning optimization through GPU and CPU trace analysis using MareNostrum 5 hardware.

Fundamentals of Accelerated Computing with CUDA Python

NVIDIA Deep Learning Institute

Acceleration of python code leveraging the GPU through the numba library.

Training on Prevention and Comprehensive Response to Sexual and Gender-Based Harassment

Catalan Institute of Chemical Research (ICIQ)

Training on recognizing, preventing, and addressing harassment in professional and academic environments.

Severo-Ochoa PhD Training Programme (SHARP)

Catalan Institute of Chemical Research (ICIQ)

AI, biochemistry, catalysis, characterization and soft skill courses for predoctoral students.

Technical Skills

Programming Languages

  • Python, Julia, Fortran, C#, Bash

Scientific Codes & Libraries

  • VASP, LAMMPS, AiiDA, OpenMM, MACE
  • PyTorch, NumPy, pandas, Numba, scikit-learn
  • Amber, GROMACS, Gaussian

Infrastructure & Deployment

  • Linux, SGE, Slurm, HPC Administration
  • Bash Scripting, Workflows, Linux SysAdmin
  • Git, Docker, Singularity
  • OpenMP, Open MPI, QEMU
  • Flask, Nginx, Astro

LLMs and Agentic Workflows

  • Ollama, llama.cpp
  • OpenCode, OpenWebUI

Design & Other Tools

  • Blender, Inkscape, GIMP, Photoshop, Illustrator
  • LaTeX, Typist, ChemDraw

Languages

  • Spanish (Native)
  • Catalan (Native)
  • English (C2)*
  • German (A1)

*Official Cambridge English certification, verification number: B7586152.