Narbe Mardirossian

Physics and Astronomy · Physical Sciences

22h-index11.8kcitations43works5.12yr avg
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Research Topics

Advanced Chemical Physics Studies(19), Spectroscopy and Quantum Chemical Studies(11), Machine Learning in Materials Science(11), Computational Drug Discovery Methods(8), Protein Structure and Dynamics(4)

Publications43 total

TerraBind: Fast and Accurate Binding Affinity Prediction through Coarse Structural Representations
arXiv (Cornell University)·2026Open Access
TerraBind: Fast and Accurate Binding Affinity Prediction through Coarse Structural Representations
arXiv (Cornell University)·2026Open Access
Pretrained Joint Predictions for Scalable Batch Bayesian Optimization of Molecular Designs
arXiv (Cornell University)·2025Open Access
Anisotropic Nuclear Magnetic Resonance Spectroscopy and Density Functional Theory Methodologies Combine with CASE‐3D Analysis for Unambiguous Diastereomeric Differentiation of AMG 176 Macrocycles
ChemistryEurope·2025Open Access
Discovery of AMG 193, an MTA-Cooperative PRMT5 Inhibitor for the Treatment of <i>MTAP</i>-Deleted Cancers
Journal of Medicinal Chemistry·2025· 12 cited
From DNA-Encoded Library Screening to <b>AM-9747</b>: An MTA-Cooperative PRMT5 Inhibitor with Potent Oral In Vivo Efficacy
Journal of Medicinal Chemistry·2025· 10 citedOpen Access
Latent Diffusion for Conditional Generation of Molecules
2024· 2 citedOpen Access
COATI: Multimodal Contrastive Pretraining for Representing and Traversing Chemical Space
Journal of Chemical Information and Modeling·2024· 17 cited
COATI: multi-modal contrastive pre-training for representing and traversing chemical space
2023· 2 citedOpen Access
Axial Chirality in the Sotorasib Drug Substance, Part 2: Leveraging a High-Temperature Thermal Racemization to Recycle the Classical Resolution Waste Stream
Organic Process Research & Development·2022· 21 cited
Su1534: ACCURATE, ROBUST, AND SCALABLE ABSTRACTION OF MAYO ENDOSCOPIC SUBSCORES FROM COLONOSCOPY REPORTS
Gastroenterology·2022· 2 citedOpen Access
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
The Journal of Chemical Physics·2021· 1.3k citedOpen Access
Recent developments in the P<scp>y</scp>SCF program package
The Journal of Chemical Physics·2020· 1.0k citedOpen Access
Novel algorithms and high-performance cloud computing enable efficient fully quantum mechanical protein-ligand scoring
arXiv (Cornell University)·2020· 4 citedOpen Access
Assessment of Density Functional Theory in Predicting Interaction Energies between Water and Polycyclic Aromatic Hydrocarbons: from Water on Benzene to Water on Graphene
Journal of Chemical Theory and Computation·2019· 25 cited
Assessment of Density Functional Theory in Predicting Interaction Energies Between Water and Polycyclic Aromatic Hydrocarbons: From Water on Benzene to Water on Graphene
2018Open Access
Assessment of Density Functional Theory in Predicting Interaction Energies Between Water and Polycyclic Aromatic Hydrocarbons: From Water on Benzene to Water on Graphene
2018· 1 citedOpen Access
Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the <i>ω</i>B97M(2) double hybrid density functional
The Journal of Chemical Physics·2018· 190 citedOpen Access
Lowering of the complexity of quantum chemistry methods by choice of representation
The Journal of Chemical Physics·2018· 32 citedOpen Access
Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces
The Journal of Chemical Physics·2017· 127 cited
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Frequent Co-authors

Martin Head‐Gordon(22), John Parkhill(8), Andreas Hauser(6), Ryan Pederson(6), Paul R. Horn(4), Francesco Paesani(4), Julien A. Panetier(4), Alexis T. Bell(4), Peter Schwerdtfeger(4), Benjamin Kaufman(4), Carl Underkoffler(4), Garnet Kin‐Lic Chan(3), Teresa Head‐Gordon(3), Chris‐Kriton Skylaris(3), Vamsee K. Voora(3), Filipp Furche(3), Edward Williams(3), Zhengting Gan(2), Evgeny Epifanovsky(2), Andrew T. B. Gilbert(2)