Olexandr Isayev
Scholar

Olexandr Isayev

Google Scholar ID: 7ICaR4EAAAAJ
Carl and Amy Jones Professor of Chemistry, Carnegie Mellon University
computational chemistryAI for sciencedrug discoverymaterials 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
Contact
No contact links provided.
Publications
8 items
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
GEOM-Drugs Revisited: Toward More Chemically Accurate Benchmarks for 3D Molecule Generation
2025
Cited
0
Resume (English only)
Co-authors
15 total
Alexander Tropsha
Alexander Tropsha
Professor at UNC-Chapel Hill
Adrian Roitberg
Adrian Roitberg
Frank Harris Professor. Department of Chemistry. University of Florida.
Justin S Smith
Justin S Smith
NVIDIA
Benjamin Nebgen
Benjamin Nebgen
Unknown affiliation
Sergei Tretiak
Sergei Tretiak
Los Alamos National Laboratory
Nicholas Lubbers
Nicholas Lubbers
Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory
Co-author 7
Co-author 7
Kipton Barros
Kipton Barros
Los Alamos National Laboratory