DMREF Specific Highlights
Polymer Foams for Oil Recovery
8/7/2024
This unique combination of solvent selectivity and electro-mechanical response opens a path for the design of foam-like materials that could find applications in oil recovery, mechano-chemical sensors, flexible electronics, and energy storage.
Highlight One
4/5/2024 | J. Ingram
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Data-driven Shape Memory Alloy Discovery using Artificial Intelligence Materials Selection (AIMS) Framework
4/1/2022 | W. Trehern, R. Ortiz-Ayala, K. C. Atli, R. Arroyave, I. Karaman
Previous studies have focused on minimizing hysteresis under no stress, but not under applied stress.
Data-Driven Elucidation of Solution-to- Device Feature Transfer for π‐Conjugated Polymer Semiconductors
1/1/2022
The DMREF team recently published a perspective article that discusses the need for additional fundamental insight into the solution behavior of donor-acceptor based organic semiconducting (OSC) conjugated polymers.
OCELOT: Toward Data-driven Discovery of Organic Semiconductors
4/1/2021 | Q. X. Ai, V. Bhat, S. M. Ryno, K. Jarolimek, P. Sornberger, A. Smith, M. M. Haley, J. E. Anthony, and C. Risko
While the synthetic chemist can fine tune the chemical structure and architecture of π-conjugated molecules, and in turn the electronic, redox, and optical properties, the performance of organic semiconductors (OSC) are dependent on how these molecular building blocks pack and interact in the solid state.
HybriD3 Materials Database
1/16/2020
MatD3 is intended to provide a simple solution for making diverse datasets available individually and rapidly.
Evidence for Spin Swapping in an Antiferromagnet
J. Zhou (U. Texas-Austin); G. Fiete (Northeastern U.); C.L. Chien (Johns Hopkins U.)
In accordance with the MGI mission to convert materials discovery to application as quickly as possible, the LaFeO3material we studied has now been incorporated into spin caloritronic devices.
Industrial Collaboration:pH-responsive Inhibitors
Jana Shen
Targeting β -secretase (BACE1) with small-molecule inhibitors offers a promising route for the prevention and treatment of Alzheimer’s disease. However, the intricate pH dependence of BACE1 function and inhibitor efficacy has posed a major challenge for structure-based drug design.
Data Centric Nanocomposite Design via Mixed-variable Bayesian Optimization
L. C. Brinson (Duke U.), W. Chen (Northwestern U.), L. Schadler (U. VT)
With an unprecedented combination of mechanical and electrical properties, polymer nanocomposites have the potential to be widely used across multiple industries. Tailoring nanocomposites to meet application specific requirements remains a challenging task, owing to the vast, mixed-variable design space that includes composition and microstructures of the nanocomposite material.
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