David W. Kastner

Publication Activity (10 Years)

Years Active: 2022-2024
Publications (10 Years): 2

Top Topics

Active Learning

Parameter Space

Queueing Networks

Exploration Exploitation

Top Venues

J. Comput. Chem.

Publications

Freya Edholm, Aditya Nandy, Clorice R. Reinhardt, David W. Kastner, Heather J. Kulik
Protein3D: Enabling analysis and extraction of metal-containing sites from the Protein Data Bank with molSimplify. J. Comput. Chem. 45 (6) (2024)
Chenru Duan, Aditya Nandy, Gianmarco Terrones, David W. Kastner, Heather J. Kulik
Rapid Exploration of a 32.5M Compound Chemical Space with Active Learning to Discover Density Functional Approximation Insensitive and Synthetically Accessible Transitional Metal Chromophores. CoRR (2022)