Scholar
Olexandr Isayev
Google Scholar ID: 7ICaR4EAAAAJ
Carl and Amy Jones Professor of Chemistry, Carnegie Mellon University
computational chemistry
AI for science
drug discovery
materials informatics
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Citations & Impact
All-time
Citations
20,201
H-index
53
i10-index
89
Publications
20
Co-authors
15
list available
Publications
9 items
EurekaBench: Measuring Agentic Ability to Discover New Scientific Insights
2026
Cited
0
MolecularCanvas: LLM-assisted Small-Molecule Drug Discovery via Structure-Guided Constraints
2026
Cited
0
CLORE: Content-Level Optimization for Reasoning Efficiency
2026
Cited
0
Can Agents Price a Reaction? Evaluating LLMs on Chemical Cost Reasoning
2026
Cited
0
Knowing when to trust machine-learned interatomic potentials
2026
Cited
0
Kara: Efficient Reasoning LLM Serving via Sliding-Window KV Cache Compression
2026
Cited
0
MolErr2Fix:Benchmarking LLM Trustworthiness in Chemistry via Modular Error Detection, Localization, Explanation, and Revision
2025
Cited
0
Anticipating the Selectivity of Cyclization Reaction Pathways with Neural Network Potentials
2025
Cited
0
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Co-authors
8 total
Alexander Tropsha
Professor at UNC-Chapel Hill
Adrian Roitberg
Frank Harris Professor. Department of Chemistry. University of Florida.
Justin S Smith
NVIDIA
Benjamin Nebgen
Unknown affiliation
Sergei Tretiak
Los Alamos National Laboratory
Nicholas Lubbers
Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory
Kipton Barros
Los Alamos National Laboratory
Keith Tobias Butler
Department of Chemistry, University College London
