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researcher

O. Isayev

20 papers hereh-index 5116.1k citations166 works total

Matching runs newest-first, so older work may not be attached to this profile yet.

author position
  • middle author13
  • last author7

Across the 20 of 20 papers where every author was matched, so the position is known.

fields
  • cs.LG6
  • cond-mat.mtrl-sci4
  • physics.chem-ph4
  • cs.AI3
  • cs.CL1
  • cs.HC1

identity via Semantic Scholar / OpenAlex

activity
20172026
most citedANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules

341 citations · 610 across the 16 of their papers we have counts for

collaborators
Showing cs.HCShow all

1 paper · 1 filter

cs.HC2026

MolecularCanvas: LLM-assisted Small-Molecule Drug Discovery via Structure-Guided Constraints

Haoyu Dong, Rui Sheng, Shuhao Zhang +7

Small-molecule drug discovery relies on iterative molecular optimization, where chemists repeatedly modify candidate compounds to balance multiple competing properties such as effi…

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Not affiliated with arXiv. Researcher data from Semantic Scholar (ODC-BY) and OpenAlex.