LabCompass

Ankur K. Gupta

Materials Science · Indiana University

OpenAlex ORCID
Machine Learning in Materials ScienceAdvanced Chemical Physics StudiesBiomedical and Engineering EducationCrystallization and Solubility StudiesX-ray Diffraction in Crystallography

Publications

29

Citations

498

Est. group size

—

Recurring co-author estimate

Active years

38

Publishing since 1988

Research summary
AI-generated

Ankur K. Gupta works at the intersection of computational and experimental chemistry and materials science, developing machine-learning tools (including equivariant neural networks and large language models) to speed up tasks such as predicting molecular crystal energies and extracting rare-earth metals. The research also includes hands-on synthetic and structural chemistry, such as designing solids that capture carbon dioxide from air and determining crystal structures.

Machine learning for materials and chemistryNeural network models for molecular property predictionCarbon dioxide capture materialsCrystal structure and lattice energy studiesRare-earth and organolanthanide chemistry

Publication activity was modest through 2017-2022, spiked sharply in 2023, and has continued at a steady pace of several papers per year since.

Generated by claude-opus-4-8 from public bibliographic data · Jul 11, 2026

Publication cadence
Publications per year over the last 10 years — averaging 4.0/year recently
172018: 1 publication182019: 3 publications192020: 1 publication202021: 1 publication212022: 1 publication222023: 12 publications12232024: 3 publications242025: 4 publications2526
Recent publications
Publishes in
  • ChemRxiv×4
  • The Cambridge Structural Database×4
  • Journal of Chemical Theory and Computation×3
  • The Journal of Physical Chemistry A×3
  • Digital Discovery×2

This profile was generated automatically from public scholarly data (OpenAlex). Group size and activity levels are estimates derived from co-authorship patterns.

Last updated Jul 11, 2026.

Claim or correct this profile