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

Georgia Institute of Technology; Atlanta (GA); On-site; USD 90,000 - 120,000; Full time

Job summary

Georgia Tech in Atlanta invites applications for a Research Scientist I role focused on machine learning for collision cross section prediction in the CCSP project. You will train gradient-boosted and graph-based models, curate large datasets, and contribute to open tools used in metabolomics and lipidomics.

The ideal candidate has strong Python ML experience, familiarity with cheminformatics tools, and effective communication skills for manuscripts and talks.

Qualifications

• Bachelor's Degree required.
• Experience with machine learning in Python, including gradient boosting and graph-based models.
• Familiarity with cheminformatics tools (RDKit, Mordred).
• Knowledge of ion mobility spectrometry and mass spectrometry is a plus.

Responsibilities

• Develop, train, and validate ML models to predict collision cross sections from molecular structure.
• Curate and preprocess large CCS datasets (e.g., METLIN-CCS) and generate molecular descriptors.
• Benchmark studies with multi-seed reproducibility and fair comparisons.
• Diagnose model performance issues and apply regularization and uncertainty quantification.
• Extend framework to additional compound classes and contribute to public releases.

Skills

Python ML

XGBoost

Graph models

Communication

Education

Bachelor's Degree

Tools

RDKit

Mordred

Job description

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

304544

About Us

Georgia Tech prides itself on its technological resources, collaborations, high-quality student body, and its commitment to building an outstanding and diverse community of learning, discovery, and creation. We strongly encourage applicants whose values align with our institutional values, as outlined in our strategic plan. These values include academic excellence, diversity of thought and experience, inquiry and innovation, collaboration and community, and 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 diverse and vibrant city with numerous economic and cultural strengths. The Institute serves more than 45,000 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.
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Over the next decade, Georgia Tech will become an example of inclusive 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 https://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

Educational Requirements

• 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.

Contact Information

Inquiries about this position may be directed to:

Facundo M. Fernández, Ph.D., Regents Professor and Vasser-Woolley Chair in Bioanalytical Chemistry ([e-mail]

USG Core Values

The University System of Georgia is comprised of our 25 institutions of higher education and learning as well as the System Office. Our USG Statement of Core Values are Integrity, Excellence, Accountability, and Respect. These values serve as the foundation for all that we do as an organization, and each USG community member is responsible for demonstrating and upholding these standards. More details on the USG Statement of Core Values and Code of Conduct are available in USG Board Policy 8.2.18.1.2 and can be found on-line at https://www.usg.edu/policymanual/section8/C224/#p8.2.18_personnel_conduct.

Additionally, USG supports Freedom of Expression as stated in Board Policy 6.5 Freedom of Expression and Academic Freedom found on-line at https://www.usg.edu/policymanual/section6/C2653.

Equal Employment Opportunity

The Georgia Institute of Technology (Georgia Tech) is an Equal Employment Opportunity Employer. The Institute is committed to maintaining a fair and respectful environment for all. To that end, and in accordance with federal and state law, Board of Regents policy, and Institute policy, Georgia Tech provides equal opportunity to all faculty, staff, students, and all other members of the Georgia Tech community, including applicants for admission and/or employment, contractors, volunteers, and participants in institutional programs, activities, or services. Georgia Tech complies with all applicable laws and regulations governing equal opportunity in the workplace and in educational activities.

Equal opportunity and decisions based on merit are fundamental values of the University System of Georgia ("USG") and Georgia Tech. Georgia Tech prohibits discrimination, including discriminatory harassment, on the basis of an individual's race, ethnicity, ancestry, color, religion, sex (including pregnancy), national origin, age, disability, genetics, or veteran status in its programs, activities, employment, and admissions. Further, Georgia Tech prohibits citizenship status, immigration status, and national origin discrimination in hiring, firing, and recruitment, except where such restrictions are required in order to comply with law, regulation, executive order, or Attorney General directive, or where they are required by Federal, State, or local government contract.

Background Check

A successful candidate must be able to pass a background check. Please visit: https://usg.policystat.com/policy/19298143/latest