CV
Education
- Ph.D in Bioinformatics and Systems Biology, University College Dublin, 2027 (expected)
- M.S. in Bioinformatics, with focus on Protein Structure and Drug Design, Autonomous University of Barcelona 2022
- B.S. in Biotechnology, University of Oviedo, 2021
Work experience
- Jan 2023 - Present: Industrial PhD Student
- IBM Research and University College Dublin
- Duties includes: Foundational multimodal models for protein and peptide representation learning. Demonstrator.
- Supervisor: Prof. Denis Shields and Dr. Thanh Lam Hoang
- Feb 2022 - Dec 2022: Research and Development Assistant
- Autonomous University of Barcelona (Insilichem research group)
- Duties included: Developing a 3D CNN model to predict metal diffusion paths in protein structures.
- Supervisor: Dr. Jean-Didier Maréchal
- Nov 2020 - Jun 2021: Research Assistant (intern)
- University of Oviedo (BIOMIC research group)
- Duties included: Experimental work on genetic engineering of a strain of Streptomyces to produce novel bioactive natural products (PCR, CRISPR-Cas9, HPLC, etc.).
- Supervisor: Prof. Carmen Méndez
Skills
- Autonomous Research
- Project Management
- Public Speaking
- Scientific/Grant/Invention Disclosure writing
- Computational Chemistry / Cheminformatics
- Molecular Dynamics
- Docking
- RDKit
- Bioinformatics
- Sequence/Structural alignment
- Protein structural modelling
- Statistics
- Machine learning
- Protein and Chemical Language Models / Graph Neural Networks / Convolutional Neural
- Traditional Machine Learning
- Model out-of-distribution evaluation
- Software engineering
Service and leadership
- Reviewer: 31 papers
- Nature Communications: 1 paper
- Briefings in Bioinformatics: 3 papers
- Bioinformatics Advances: 1 paper
- NeurIPS: 10 papers
- ICML: 6 (main) + 4 (AI4Science) papers
- ICLR: 4 papers
- AISTATS: 2 papers
- Conference Organiser:
- CECAM “Peptide computational methods and applications”
- Patents: 3 filed patents
Teaching
Publications
Talks
How to generalize machine learning models to both canonical and non-canonical peptides
at American Chemical Society (ACS) Fall Meeting 2025 [Talk], Washington DC, US
AutoPeptideML2: An open-source library for democratising machine learning for peptide bioactivity prediction.
at Intelligent Systems for Molecular Biology (ISMB) 2025 [Talk], Liverpool, UK
AutoPeptideML2: An open-source library for democratising machine learning for peptide bioactivity prediction.
at Intelligent Systems for Molecular Biology (ISMB) 2025 [Poster], Liverpool, UK
A new framework for evaluating model out-of-distribution generalization for the biochemical domain
at International Conference for Learning Representations (ICLR) 2025 [Poster], Singapore
A new framework for evaluating machine learning in biochemistry and its application for peptides and small molecules
at IRB AI for Drug Discovery 2025 [Poster], Barcelona, Spain
Effect of dataset partitioning strategies for evaluating out-of-distribution generalisation for predictive models in biochemistry
at American Chemical Society (ACS) Fall Meeting [Poster] 2024, Denver, Colorado, United States
Modelos que aprenden el lenguaje de las moléculas y cómo utilizarlos para predecir sus propiedades
at Conferencia en Señalización Celullar en Alcalá de Henares (SECUAH) [Keynote], Alcala de Henares, Spain
AutoPeptideML: automated machine learning for building peptide bioactivity predictors leveraging protein language models
at Irish Computational Biology and Genomics Symposium [Talk] 2023, Galway, Ireland