Active learning in materials science with emphasis on adaptive sampling using uncertainties for targeted design

T Lookman, PV Balachandran, D Xue… - npj Computational …, 2019 - nature.com
One of the main challenges in materials discovery is efficiently exploring the vast search
space for targeted properties as approaches that rely on trial-and-error are impractical. We …

Statistical inference and adaptive design for materials discovery

T Lookman, PV Balachandran, D Xue, J Hogden… - Current Opinion in Solid …, 2017 - Elsevier
A key aspect of the develo** field of materials informatics is optimally guiding experiments
or calculations towards parts of the relatively vast feature space where a material with …

[PDF][PDF] Current and future directions in network biology

M Zitnik, MM Li, A Wells, K Glass… - Bioinformatics …, 2024 - academic.oup.com
Network biology is an interdisciplinary field bridging computational and biological sciences
that has proved pivotal in advancing the understanding of cellular functions and diseases …

A framework for strategic discovery of credible neural network surrogate models under uncertainty

PK Singh, KA Farrell-Maupin, D Faghihi - Computer Methods in Applied …, 2024 - Elsevier
The widespread integration of deep neural networks in develo** data-driven surrogate
models for high-fidelity simulations of complex physical systems highlights the critical …

Optimal experimental design for materials discovery

R Dehghannasiri, D Xue, PV Balachandran… - Computational Materials …, 2017 - Elsevier
In this paper, we propose a general experimental design framework for optimally guiding
new experiments or simulations in search of new materials with desired properties. The …

Knowledge-driven learning, optimization, and experimental design under uncertainty for materials discovery

X Qian, BJ Yoon, R Arróyave, X Qian, ER Dougherty - Patterns, 2023 - cell.com
Significant acceleration of the future discovery of novel functional materials requires a
fundamental shift from the current materials discovery practice, which is heavily dependent …

Multi-objective latent space optimization of generative molecular design models

ANMN Abeer, NM Urban, MR Weil, FJ Alexander… - Patterns, 2024 - cell.com
Molecular design based on generative models, such as variational autoencoders (VAEs),
has become increasingly popular in recent years due to its efficiency for exploring high …

Intrinsically Bayesian robust Kalman filter: An innovation process approach

R Dehghannasiri, MS Esfahani… - IEEE Transactions on …, 2017 - ieeexplore.ieee.org
In many contemporary engineering problems, model uncertainty is inherent because
accurate system identification is virtually impossible owing to system complexity or lack of …

Model-based robust filtering and experimental design for stochastic differential equation systems

G Zhao, X Qian, BJ Yoon, FJ Alexander… - IEEE Transactions …, 2020 - ieeexplore.ieee.org
We derive robust linear filtering and experimental design for systems governed by stochastic
differential equations (SDEs) under model uncertainty. Given a model of signal and …

Plant synthetic biology: quantifying the “known unknowns” and discovering the “unknown unknowns”

RC Wright, J Nemhauser - Plant Physiology, 2019 - academic.oup.com
Plant Synthetic Biology: Quantifying the “Known Unknowns” and Discovering the “Unknown
Unknowns” | Plant Physiology | Oxford Academic Skip to Main Content Advertisement Oxford …