Research Scientist I - Machine Learning for Collision Cross Section Prediction (CCSP Project

Job Title:

Research Scientist I - Machine Learning for Collision Cross Section Prediction (CCSP Project)

Location:

Atlanta, Georgia

Regular/Temporary:
Regular

Full/Part Time:
Full-Time

Job

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Atlanta, GA

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Job Summary The School of Chemistry and Biochemistry at the Georgia Institute of Technology invites applications for a Research Scientist I position within the research group of Professor Facundo Fernández. The successful candidate will advance the CCSP collision cross section prediction platform, with a focus on developing, validating, and extending machine learning models that predict ion mobility collision cross section values directly from molecular structure.

The role involves training and benchmarking gradient-boosted and graph-based models on large curated mass spectrometry datasets, including the METLIN-CCS database, and contributing to the public release of predictive tools used across metabolomics and lipidomics. This is a research-intensive position well suited to a candidate with strong computational skills and a working knowledge of analytical mass spectrometry.

• Develop, train, and validate machine learning models, including gradient-boosted decision trees and graph-based architectures, to predict collision cross section values from molecular structure.
• Curate, clean, and de-duplicate large collision cross section datasets, including the METLIN-CCS database, and generate molecular descriptors using RDKit and Mordred.
• Design and execute rigorous benchmarking studies, including multi-seed reproducibility analysis and fair comparison against existing predictors retrained on common data splits.
• Diagnose and resolve model performance issues such as overfitting and residual structure, and implement appropriate regularization and uncertainty quantification.
• Extend the prediction framework to additional compound classes, including lipids, and contribute to documentation and public release of the platform.
• Prepare figures, draft manuscripts, and present results at group meetings and scientific conferences.
• Contribute to a collaborative research environment and help mentor graduate and undergraduate students.

Bachelors Degree