skip to main content
US FlagAn official website of the United States government
dot gov icon
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
https lock icon
Secure .gov websites use HTTPS
A lock ( lock ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

Explore Research Products in the PAR
It may take a few hours for recently added research products to appear in PAR search results.


  • NSF Public Access
  • Search Results
  • “Freedom of design” in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical properties
Title: “Freedom of design” in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical properties
This work demonstrates that “freedom of design” is a fundamental and emergent property of chemical compound space. Such intrinsic flexibility enables rational design of distinct molecules sharing an array of targeted quantum-mechanical properties.  more » « less
Award ID(s):
1945676
PAR ID:
10585305
Author(s) / Creator(s):
; ; ; ; ;
Publisher / Repository:
Chemical Science (RSC)
Date Published:
Journal Name:
Chemical Science
Volume:
14
Issue:
39
ISSN:
2041-6520
Page Range / eLocation ID:
10702 to 10717
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. ; ; ; ; ; ; ; ; ; (, Digital Discovery)
    We demonstrate that contrastive representation learning is a computationally efficient and flexible method to incorporate physical constraints, especially those defined by equalities, in machine-learning-based density functional design. 
    more » « less
  2. ; ; ; ; ; (, JASA Express Letters)
    Control of guided waves has applications across length scales ranging from surface acoustic wave devices to seismic barriers. Resonant elastodynamic metasurfaces present attractive means of guided wave control by generating frequency stop-bandgaps using local resonators. This work addresses the systematic design of these resonators using a density-based topology optimization formulated as an eigenfrequency matching problem that tailors antiresonance eigenfrequencies. The effectiveness of our systematic design methodology is presented in a case study, where topologically optimized resonators are shown to prevent the propagation of the S0 wave mode in an aluminum plate. 
    more » « less
  3. ; ; ; ; ; ; ; ; ; ; et al (, Journal of Instrumentation)
    Abstract The CODEX-βapparatus is a demonstrator for the proposed future CODEX-b experiment, a long-lived-particle detector foreseen for operation at IP8 during HL-LHC data-taking. The demonstrator project, intended to collect data in 2025, is described, with a particular focus on the design, construction, and installation of the new apparatus. 
    more » « less
  4. ; (, Mathematics of Operations Research)
    null (Ed.)
    Experimental design is a classical statistics problem, and its aim is to estimate an unknown vector from linear measurements where a Gaussian noise is introduced in each measurement. For the combinatorial experimental design problem, the goal is to pick a subset of experiments so as to make the most accurate estimate of the unknown parameters. In this paper, we will study one of the most robust measures of error estimation—the D-optimality criterion, which corresponds to minimizing the volume of the confidence ellipsoid for the estimation error. The problem gives rise to two natural variants depending on whether repetitions of experiments are allowed or not. We first propose an approximation algorithm with a 1/e-approximation for the D-optimal design problem with and without repetitions, giving the first constant-factor approximation for the problem. We then analyze another sampling approximation algorithm and prove that it is asymptotically optimal. Finally, for D-optimal design with repetitions, we study a different algorithm proposed by the literature and show that it can improve this asymptotic approximation ratio. All the sampling algorithms studied in this paper are shown to admit polynomial-time deterministic implementations. 
    more » « less
  5. ; ; (, Journal of Materials Chemistry A)
    Diffusion-enhanced hydride synthesis enables the modern solidstate chemist to achieve their Hephaestian aspirations through design of experiments methods and the mechanistic knowledge gleaned fromin situpowder X-ray diffraction data. 
    more » « less
  • Citation Formats
  • MLA
  • APA
  • Chicago
  • BibTeX
  • Save / Share this Record
  • Send to Email