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Aditya Nandy
Aditya Nandy
Schmidt AI in Science Fellow at UChicago and Incoming Assistant Professor at UCLA (2025)
Verified email at ucla.edu
Title
Cited by
Cited by
Year
Understanding the diversity of the metal-organic framework ecosystem
SM Moosavi, A Nandy, KM Jablonka, D Ongari, JP Janet, PG Boyd, Y Lee, ...
Nature Communications 11, 4068, 2020
4012020
A quantitative uncertainty metric controls error in neural network-driven chemical discovery
JP Janet, C Duan, T Yang, A Nandy, HJ Kulik
Chemical Science 10 (34), 2913-2922, 2019
1902019
Computational discovery of transition-metal complexes: from high-throughput screening to machine learning
A Nandy, C Duan, MG Taylor, F Liu, AH Steeves, HJ Kulik
Chemical reviews 121 (16), 9927-10000, 2021
1702021
Strategies and software for machine learning accelerated discovery in transition metal chemistry
A Nandy, C Duan, JP Janet, S Gugler, HJ Kulik
Industrial & Engineering Chemistry Research 57 (42), 13973-13986, 2018
1472018
Highly effective ammonia removal in a series of Brønsted acidic porous polymers: investigation of chemical and structural variations
G Barin, GW Peterson, V Crocella, J Xu, KA Colwell, A Nandy, JA Reimer, ...
Chemical Science 8 (6), 4399-4409, 2017
1042017
Using machine learning and data mining to leverage community knowledge for the engineering of stable metal–organic frameworks
A Nandy, C Duan, HJ Kulik
Journal of the American Chemical Society 143 (42), 17535-17547, 2021
1032021
Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry
JP Janet, F Liu, A Nandy, C Duan, T Yang, S Lin, HJ Kulik
Inorganic Chemistry, 2019
972019
Machine learning accelerates the discovery of design rules and exceptions in stable metal–oxo intermediate formation
A Nandy, J Zhu, JP Janet, C Duan, RB Getman, HJ Kulik
ACS Catalysis 9 (9), 8243-8255, 2019
882019
Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models
C Duan, JP Janet, F Liu, A Nandy, HJ Kulik
Journal of Chemical Theory and Computation 15 (4), 2331-2345, 2019
822019
Effect of hydration on healthy intervertebral disk mechanical stiffness
SE Bezci, A Nandy, GD O'Connell
Journal of Biomechanical Engineering 137 (10), 101007, 2015
812015
Seeing is believing: Experimental spin states from machine learning model structure predictions
MG Taylor, T Yang, S Lin, A Nandy, JP Janet, C Duan, HJ Kulik
The Journal of Physical Chemistry A 124 (16), 3286-3299, 2020
652020
MOFSimplify, machine learning models with extracted stability data of three thousand metal–organic frameworks
A Nandy, G Terrones, N Arunachalam, C Duan, DW Kastner, HJ Kulik
Scientific Data 9 (1), 74, 2022
592022
Navigating transition-metal chemical space: artificial intelligence for first-principles design
JP Janet, C Duan, A Nandy, F Liu, HJ Kulik
Accounts of Chemical Research 54 (3), 532-545, 2021
472021
NMR spectroscopy reveals adsorbate binding sites in the metal–organic framework UiO-66 (Zr)
A Nandy, AC Forse, VJ Witherspoon, JA Reimer
The Journal of Physical Chemistry C 122 (15), 8295-8305, 2018
472018
New strategies for direct methane-to-methanol conversion from active learning exploration of 16 million catalysts
A Nandy, C Duan, C Goffinet, HJ Kulik
Jacs Au 2 (5), 1200-1213, 2022
432022
Data-driven approaches can overcome the cost–accuracy trade-off in multireference diagnostics
C Duan, F Liu, A Nandy, HJ Kulik
Journal of Chemical Theory and Computation 16 (7), 4373-4387, 2020
422020
Audacity of huge: overcoming challenges of data scarcity and data quality for machine learning in computational materials discovery
A Nandy, C Duan, HJ Kulik
Current Opinion in Chemical Engineering 36, 100778, 2022
382022
Putting density functional theory to the test in machine-learning-accelerated materials discovery
C Duan, F Liu, A Nandy, HJ Kulik
The Journal of Physical Chemistry Letters 12 (19), 4628-4637, 2021
372021
Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts
A Nandy, H Kulik
ACS Catalysis, 2020
372020
Semi-supervised machine learning enables the robust detection of multireference character at low cost
C Duan, F Liu, A Nandy, HJ Kulik
The Journal of Physical Chemistry Letters 11 (16), 6640-6648, 2020
342020
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