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Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization
(American Chemical Society (ACS), 2020-03-11)
© 2020 American Chemical Society. The accelerated discovery of materials for real world applications requires the achievement of multiple design objectives. The multidimensional nature of the search necessitates exploration ...
Methods for estimating supersaturation in antisolvent crystallization systems
(Royal Society of Chemistry (RSC), 2019-08)
The mole fraction and activity coefficient-dependent (MFAD) supersaturation expression is the least-assumptive, practical choice for calculating supersaturation in solvent mixtures. This paper reviews the basic thermodynamic ...
Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost
(Royal Society of Chemistry (RSC), 2022)
<jats:p>We demonstrate that cancellation in multi-reference effect outweighs accumulation in evaluating chemical properties. We combine transfer learning and uncertainty quantification for accelerated data acquisition with ...
Molten ionic oxides for CO2 capture at medium to high temperatures
(Royal Society of Chemistry (RSC), 2019)
The development of efficient low cost CO2 capture systems is a critical challenge for mitigating climate change while meeting global energy demand. Herein, we demonstrate the first liquid absorbents for CO2 capture at ...
Complex DNA knots detected with a nanopore sensor
(Springer Science and Business Media LLC, 2019-10-02)
Equilibrium knots are common in biological polymers—their prevalence, size distribution, structure, and dynamics have been extensively studied, with implications to fundamental biological processes and DNA sequencing ...
Predicting Critical Properties and Acentric Factors of Fluids Using Multitask Machine Learning
(American Chemical Society (ACS), 2023-07-24)
Detailed Multiphase Chemical Kinetic Model for Polymer Fouling in a Distillation Column
(American Chemical Society (ACS), 2023-09-01)