58 citations · 127 across the 15 of their papers we have counts for
6 papers · 1 filter
Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition metal chemistry
Akash Bajaj, Chenru Duan, Aditya Nandy +2
Low-cost, non-empirical corrections to semi-local density functional theory are essential for accurately modeling transition metal chemistry. Here, we demonstrate the judiciously-m…
Audacity of huge: overcoming challenges of data scarcity and data quality for machine learning in computational materials discovery
Aditya Nandy, Chenru Duan, Heather J. Kulik
Machine learning (ML)-accelerated discovery requires large amounts of high-fidelity data to reveal predictive structure-property relationships. For many properties of interest in m…
MOFSimplify: Machine Learning Models with Extracted Stability Data of Three Thousand Metal-Organic Frameworks
A. Nandy, G. Terrones, N. Arunachalam +3
We report a workflow and the output of a natural language processing (NLP)-based procedure to mine the extant metal-organic framework (MOF) literature describing structurally chara…
Deciphering Cryptic Behavior in Bimetallic Transition Metal Complexes with Machine Learning
Michael G. Taylor, Aditya Nandy, Connie C. Lu +1
The rational tailoring of transition metal complexes is necessary to address outstanding challenges in energy utilization and storage. Heterobimetallic transition metal complexes t…
Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal-Organic Frameworks
Aditya Nandy, Chenru Duan, Heather J. Kulik
Although the tailored metal active sites and porous architectures of MOFs hold great promise for engineering challenges ranging from gas separations to catalysis, a lack of underst…
Representations and Strategies for Transferable Machine Learning Models in Chemical Discovery
Daniel R. Harper, Aditya Nandy, Naveen Arunachalam +3
Strategies for machine-learning(ML)-accelerated discovery that are general across materials composition spaces are essential, but demonstrations of ML have been primarily limited t…