no code implementations • 25 Oct 2022 • Aditya Nandy, Shuwen Yue, Changhwan Oh, Chenru Duan, Gianmarco G. Terrones, Yongchul G. Chung, Heather J. Kulik
We separate these MOFs into their building blocks and recombine them to make a new hypothetical MOF database of over 50, 000 structures that samples orders of magnitude more connectivity nets and inorganic building blocks than prior databases.
no code implementations • 18 Sep 2022 • Gianmarco Terrones, Chenru Duan, Aditya Nandy, Heather J. Kulik
Photoactive iridium complexes are of broad interest due to their applications ranging from lighting to photocatalysis.
no code implementations • 10 Aug 2022 • Chenru Duan, Aditya Nandy, Gianmarco Terrones, David W. Kastner, Heather J. Kulik
Transition metal chromophores with earth-abundant transition metals are an important design target for their applications in lighting and non-toxic bioimaging, but their design is challenged by the scarcity of complexes that simultaneously have optimal target absorption energies in the visible region as well as well-defined ground states.
no code implementations • 21 Jul 2022 • Chenru Duan, Aditya Nandy, Ralf Meyer, Naveen Arunachalam, Heather J. Kulik
With electron density fitting and transfer learning, we build a DFA recommender that selects the DFA with the lowest expected error with respect to gold standard but cost-prohibitive coupled cluster theory in a system-specific manner.
no code implementations • 6 May 2022 • Chenru Duan, Fang Liu, Aditya Nandy, Heather J. Kulik
Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design.
no code implementations • 2 Mar 2022 • Chenru Duan, Aditya Nandy, Husain Adamji, Yuriy Roman-Leshkov, Heather J. Kulik
Combined with model uncertainty quantification, the dynamic classifier saves more than half of the computational resources that would have been wasted on unsuccessful calculations for all reactive intermediates being considered.
no code implementations • 11 Jan 2022 • Chenru Duan, Daniel B. K. Chu, Aditya Nandy, Heather J. Kulik
Differences in MR character are more important than the total degree of MR character in predicting MR effect in property prediction.
no code implementations • 2 Nov 2021 • 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.
no code implementations • 29 Jul 2021 • Michael G. Taylor, Aditya Nandy, Connie C. Lu, Heather J. Kulik
Focusing on oxidation potentials, we obtain a set of 28 experimentally characterized complexes to develop a multiple linear regression model.
no code implementations • 24 Jun 2021 • 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 understanding of how to improve their stability limits their use in practice.
no code implementations • 20 Jun 2021 • Daniel R. Harper, Aditya Nandy, Naveen Arunachalam, Chenru Duan, Jon Paul Janet, Heather J. Kulik
To address the common challenge of discovery in a new space where data is limited, we introduce a transfer learning approach in which we seed models trained on a large amount of data from one row of the periodic table with a small number of data points from the additional row.