Brenda Nogueira

Education

Publications [Google Scholar]

Preprints and Under Submissions

• Rethinking Evaluation in Compound Potency Prediction

  Authors: Brenda Nogueira, Nuno Moniz, Connor W. Coley, Nitesh Chawla.
  Machine Learning, Springer, 2026

Peer-Reviewed Publications

• SPECTRA: Spectral Domain-Aware Graph Generation for Imbalanced Molecular Property Regression

  Authors: Brenda Nogueira, Gisela Abigail Gonzalez-Montiel, Meng Jiang, Nitesh V. Chawla, Nuno Moniz.
  32nd ACM SIGKDD Conference on Knowledge Discovery and Data Mining (KDD), 2026

  

• Organic Chemistry as a Catalyst for AI Innovation: Challenges, Methods, and Emerging Paradigms

  Authors: Nitesh V. Chawla, Gisela A. Gonzalez-Montiel, ..., Nuno Moniz, Brenda Nogueira, ..., Olaf Wiest.
  Chemical Reviews, 2026

  

• From Verification Burden to Trusted Collaboration: Design Goals for LLM-Assisted Literature Reviews

  Authors: Brenda Nogueira, Werner Geyer, Andrew Andereson, Toby Li, John Kim, Nuno Moniz, Nitesh V. Chawla.
  AAAI AI for Scientific Research Workshop, 2026
  30th Annual ACM Conference on Intelligent User Interfaces (IUI), Poster Track, 2026

  

• Spectral Manifold Harmonization for Graph Imbalanced Regression

  Authors: Brenda Nogueira, Gabe Gomes, Meng Jiang, Nitesh V. Chawla, Nuno Moniz.
  42nd International Conference on Machine Learning (ICML), DIG-BUGS Workshop, 2025
  31st ACM SIGKDD Conference on Knowledge Discovery and Data Mining (KDD), MLoG-GenAI Workshop, 2025

• Automated Fish Size Measurement System for Long-Term Growth Studies in the Azores

  Authors: Brenda Nogueira, Rita P. Ribeiro, Gui M. Menezes, Nuno Moniz.
  ECML/PKDD, SoGood Workshop, 2025

• Graph-Imbalanced Regression for Rare Phenotypes

  Authors: Brenda Nogueira, Nuno Moniz, Nitesh V. Chawla.
  12th Iberian Conference on Pattern Recognition and Image Analysis (IbPRIA), 2025

• Experiential-Informed Data Reconstruction for Fishery Sustainability and Policies in the Azores

  Authors: Brenda Nogueira, Gui M. Menezes, Nuno Moniz, Rita P. Ribeiro.
  Discover Data, Springer, 2025

• Dynamics of Fisheries in the Azores Islands: A Network Analysis Approach

  Authors: Brenda Nogueira, Ana Torres, Nuno Moniz, Gui M. Menezes.
  22nd Portuguese Conference on Artificial Intelligence (EPIA), 2024

Selected Experiences

Please kindly find my full experience list on my CV.

Research Interests

• AI for Science:Developing machine learning methods for scientific discovery, with applications in chemistry, biochemistry, genomics, molecular design, virtual screening, and drug discovery.
• Graph & 3D Machine Learning: Learning representations of graph-structured and 3D scientific data, with a focus on molecular and structural modeling, property prediction, and scientific representation learning.
• Generative & Agentic AI:Developing generative and agentic AI systems for synthetic data generation, molecular design, scientific reasoning, and autonomous scientific workflows.
• Learning from Imbalanced Data:Designing machine learning methods for imbalanced and rare-event regression, particularly in scientific domains where observations of greatest interest are often scarce.