Aditya Nandy

ORCID

Publication Activity (10 Years)

Years Active: 2019-2023
Publications (10 Years): 30

Top Venues

The journal of physical chemistry letters

Journal of chemical theory and computation

Chemical science

JACS Au

Massachusetts Institute of Technology (PHD)

This page only lists publications with an associated author ORCID identifier.

Education History

Massachusetts Institute of Technology Aug 20 2017

United States

PHD :: Chemistry

Publications

Yael Cytter, Aditya Nandy, Chenru Duan, Heather J Kulik
Insights into the deviation from piecewise linearity in transition metal complexes from supervised machine learning models. Physical chemistry chemical physics : PCCP (2023)
Aditya Nandy, Michael G Taylor, Heather J Kulik
Identifying Underexplored and Untapped Regions in the Chemical Space of Transition Metal Complexes. The journal of physical chemistry letters (2023)
Gianmarco G Terrones, Chenru Duan, Aditya Nandy, Heather J Kulik
Low-cost machine learning prediction of excited state properties of iridium-centered phosphors. Chemical science 14 (6) (2023)
Freya Edholm, Aditya Nandy, Clorice R Reinhardt, David W Kastner, Heather J Kulik
Protein3D: Enabling analysis and extraction of metal-containing sites from the Protein Data Bank with molSimplify. Journal of computational chemistry (2023)
Yael Cytter, Aditya Nandy, Chenru Duan, Heather J Kulik
Insights into the deviation from piecewise linearity in transition metal complexes from supervised machine learning models. Physical chemistry chemical physics : PCCP 25 (11) (2023)
Gianmarco G Terrones, Chenru Duan, Aditya Nandy, Heather J Kulik
Low-cost machine learning prediction of excited state properties of iridium-centered phosphors. Chemical science 14 (6) (2023)
Vyshnavi Vennelakanti, Michael G Taylor, Aditya Nandy, Chenru Duan, Heather J Kulik
Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexes. The Journal of chemical physics 159 (2) (2023)
Shuwen Yue, Aditya Nandy, Heather J Kulik
Discovering Molecular Coordination Environment Trends for Selective Ion Binding to Molecular Complexes Using Machine Learning. The journal of physical chemistry. B (2023)
Husain Adamji, Aditya Nandy, Ilia Kevlishvili, Yuriy Roman-Leshkov, Heather J Kulik
Computational Discovery of Stable Metal-Organic Frameworks for Methane-to-Methanol Catalysis. Journal of the American Chemical Society (2023)
Aditya Nandy, Gianmarco Terrones, Naveen Arunachalam, Chenru Duan, David W Kastner, Heather J Kulik
MOFSimplify, machine learning models with extracted stability data of three thousand metal-organic frameworks. Scientific data 9 (1) (2022)
Chenru Duan, Daniel B K Chu, Aditya Nandy, Heather J Kulik
Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost. Chemical science 13 (17) (2022)
Chenru Duan, Aditya Nandy, Husain Adamji, Yuriy Roman-Leshkov, Heather J Kulik
Machine Learning Models Predict Calculation Outcomes with the Transferability Necessary for Computational Catalysis. Journal of chemical theory and computation 18 (7) (2022)
Chenru Duan, Aditya Nandy, Gianmarco G Terrones, David W Kastner, Heather J Kulik
Active Learning Exploration of Transition-Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores. JACS Au 3 (2) (2022)
Chenru Duan, Aditya Nandy, Gianmarco G Terrones, David W Kastner, Heather J Kulik
Active Learning Exploration of Transition-Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores. JACS Au 3 (2) (2022)
Aditya Nandy, Chenru Duan, Conrad Goffinet, Heather J Kulik
New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts. JACS Au 2 (5) (2022)
Yeongsu Cho, Aditya Nandy, Chenru Duan, Heather J Kulik
DFT-Based Multireference Diagnostics in the Solid State: Application to Metal-Organic Frameworks. Journal of chemical theory and computation (2022)
Yael Cytter, Aditya Nandy, Akash Bajaj, Heather J Kulik
Ligand Additivity and Divergent Trends in Two Types of Delocalization Errors from Approximate Density Functional Theory. The journal of physical chemistry letters 13 (20) (2022)
Yeongsu Cho, Aditya Nandy, Chenru Duan, Heather J Kulik
DFT-Based Multireference Diagnostics in the Solid State: Application to Metal-Organic Frameworks. Journal of chemical theory and computation 19 (1) (2022)
Chenru Duan, Fang Liu, Aditya Nandy, Heather J Kulik
Putting Density Functional Theory to the Test in Machine-Learning-Accelerated Materials Discovery. The journal of physical chemistry letters 12 (19) (2021)
Jon Paul Janet, Chenru Duan, Aditya Nandy, Fang Liu, Heather J Kulik
Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design. Accounts of chemical research 54 (3) (2021)
Aditya Nandy, Chenru Duan, Michael G Taylor, Fang Liu, Adam H Steeves, Heather J Kulik
Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning. Chemical reviews 121 (16) (2021)
Aditya Nandy, Chenru Duan, Heather J Kulik
Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal-Organic Frameworks. Journal of the American Chemical Society 143 (42) (2021)
Michael G Taylor, Aditya Nandy, Connie C Lu, Heather J Kulik
Deciphering Cryptic Behavior in Bimetallic Transition-Metal Complexes with Machine Learning. The journal of physical chemistry letters 12 (40) (2021)
Chenru Duan, Fang Liu, Aditya Nandy, Heather J Kulik
Semi-supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost. The journal of physical chemistry letters 11 (16) (2020)
Seyed Mohamad Moosavi, Aditya Nandy, Kevin Maik Jablonka, Daniele Ongari, Jon Paul Janet, Peter G Boyd, Yongjin Lee, Berend Smit, Heather J Kulik
Understanding the diversity of the metal-organic framework ecosystem. Nature communications 11 (1) (2020)
Michael G Taylor, Tzuhsiung Yang, Sean Lin, Aditya Nandy, Jon Paul Janet, Chenru Duan, Heather J Kulik
Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions. The journal of physical chemistry. A 124 (16) (2020)
Chenru Duan, Fang Liu, Aditya Nandy, Heather J Kulik
Data-Driven Approaches Can Overcome the Cost-Accuracy Trade-Off in Multireference Diagnostics. Journal of chemical theory and computation 16 (7) (2020)
Jon Paul Janet, Chenru Duan, Tzuhsiung Yang, Aditya Nandy, Heather J Kulik
A quantitative uncertainty metric controls error in neural network-driven chemical discovery. Chemical science 10 (34) (2019)
Chenru Duan, Jon Paul Janet, Fang Liu, Aditya Nandy, Heather J Kulik
Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models. Journal of chemical theory and computation 15 (4) (2019)
Jon Paul Janet, Fang Liu, Aditya Nandy, Chenru Duan, Tzuhsiung Yang, Sean Lin, Heather J Kulik
Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry. Inorganic chemistry 58 (16) (2019)

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Publication Activity (10 Years)

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Aditya Nandy