Job Details
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 ID: 301657
About Us
Overview
Georgia Tech prides itself on its technological resources, collaborations, high-quality student body, and its commitment to building an outstanding community of learning, discovery, and creation. We strongly encourage applicants whose values align with our institutional values. These values include academic excellence, freedom of expression and inquiry, innovation, collaboration, ethical behavior and stewardship. Georgia Tech has policies to promote a healthy work-life balance and is aware that attracting faculty may require meeting the needs of two careers.
About Georgia Tech
Georgia Tech is a top-ranked public research university situated in the heart of Atlanta, a vibrant city with numerous economic and cultural strengths. The Institute serves more than 50,000 students through top-ranked undergraduate, graduate, and executive programs in engineering, computing, science, business, design, and liberal arts. Georgia Tech's faculty attracted more than $1.4 billion in research awards this past year in fields ranging from biomedical technology to artificial intelligence, energy, sustainability, semiconductors, neuroscience, and national security. Georgia Tech ranks among the nation's top 20 universities for research and development spending and No. 1 among institutions without a medical school.
Georgia Tech's Mission and Values
Georgia Tech's mission is to develop leaders who advance technology and improve the human condition. The Institute has nine key values that are foundational to everything we do.
- Students are our top priority.
- We strive for excellence.
- We thrive on diversity.
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Over the next decade, Georgia Tech will become an example of innovation, a leading technological research university of unmatched scale, relentlessly committed to serving the public good; breaking new ground in addressing the biggest local, national, and global challenges and opportunities of our time; making technology broadly accessible; and developing exceptional, principled leaders from all backgrounds ready to produce novel ideas and create solutions with real human impact.
Location
Atlanta, GA
Department Information
The School of Chemistry & Biochemistry of The Georgia Institute of Technology
The school has vibrant undergraduate and graduate programs, with over 400 undergraduate majors and 170 graduate students, and an extensive research portfolio. Its faculty, staff, and students participate in a range of dynamic and collaborative research programs and enjoy modern facilities located on a pleasant urban campus in the City of Atlanta, Georgia. For more information on the school, visit chemistry.gatech.edu
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.
Responsibilities
- 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.
Required Qualifications
Bachelors Degree
Preferred Qualifications
- Demonstrated experience with machine learning in Python, including gradient boosting frameworks such as XGBoost and graph-based model architectures.
- Familiarity with cheminformatics tools and molecular descriptor generation, including RDKit and Mordred.
- Working knowledge of ion mobility spectrometry, mass spectrometry, and collision cross section measurement.
- The ability to communicate results clearly in writing and in oral presentations.
Required Documents to Attach
- Cover letter
- Curriculum vitae
- Names and contact information for three professional references
Contact Information
Inquiries about this position may be directed to:
Facundo M. Fernández, Ph.D.
Regents Professor and Vasser-Woolley Chair in Bioanalytical Chemistry
School of Chemistry and Biochemistry & Petit Institute for Bioengineering and Bioscience
Georgia Institute of Technology
Phone: (+1) 404-385-4432
Email: f24@gatech.edu
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