SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials

Autor: Peter Eastman, Pavan Kumar Behara, David L. Dotson, Raimondas Galvelis, John E. Herr, Josh T. Horton, Yuezhi Mao, John D. Chodera, Benjamin P. Pritchard, Yuanqing Wang, Gianni De Fabritiis, Thomas E. Markland

Publikováno v: Scientific data. 10(1)

Machine learning potentials are an important tool for molecular simulation, but their development is held back by a shortage of high quality datasets to train them on. We describe the SPICE dataset, a new quantum chemistry dataset for training potent

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3e20a406b35e2513d23bc9a04a511ff9
https://pubmed.ncbi.nlm.nih.gov/36599873

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

Autor: Tara Gibson, Benjamin P. Pritchard, Brett T. Didier, Theresa L. Windus, Doaa Altarawy

Publikováno v: Journal of Chemical Information and Modeling. 59:4814-4820

The Basis Set Exchange (BSE) has been a prominent fixture in the quantum chemistry community. First publicly available in 2007, it is recognized by both users and basis set creators as the de facto source for information related to basis sets. This p

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d21778a322e527789906f9f892762cbd
https://doi.org/10.1021/acs.jcim.9b00725

Teaching Programming Across the Chemistry Curriculum

Autor: T. Daniel Crawford, Ashley Ringer McDonald, Grace Yin Stokes, Christopher E. Berndsen, Shveta Gupta, Arun K. Sharma, Caecilia Thuermer, Victor Ruan, Charles J. Weiss, Andrew Klose, Heidi P. Hendrickson, Kristina M. Lenn, Frank X. Vazquez, Kyle L. Williams, Blair A. Winograd, Ellen A. Mulvihill, Eitan Geva, Danfei Hu, Janet N. Ahn, Alyssa Lakatos, Jose Bello, Jonathan McTague, Jonathan J. Foley, D. Brandon Magers, Victor H. Chávez, Benjamin G. Peyton, Dominic A. Sirianni, Ryan C. Fortenberry, Geoffrey R. Hutchison, Dominique Sydow, Jaime Rodríguez-Guerra, Andrea Volkamer, Jessica A. Nash, Benjamin P. Pritchard

'This book is about Teaching Programming across the Chemistry Curriculum'--

Developing a Computational Chemistry Framework for the Exascale Era

Autor: Theresa L. Windus, Ryan M. Richard, Robert W. Harrison, Wibe A. de Jong, Jeffery S. Boschen, Colleen Bertoni, Kristopher Keipert, Benjamin P. Pritchard, Edward F. Valeev

Publikováno v: Computing in Science & Engineering, vol 21, iss 2
Computing in Science and Engineering, vol 21, iss 2
Richard, RM; Bertoni, C; Boschen, JS; Keipert, K; Pritchard, B; Valeev, EF; et al.(2018). Developing a Computational Chemistry Framework for the Exascale Era. Computing in Science and Engineering, 1-1. doi: 10.1109/MCSE.2018.2884921. Lawrence Berkeley National Laboratory: Retrieved from: http://www.escholarship.org/uc/item/6qg0b0gw

Within computational chemistry, the NWChem package has arguably been the de facto standard for running high-accuracy numerical simulations on the most powerful supercomputers. In order to better address the challenges presented by emerging exascale a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c3ebbe5275e1e94e54c04c76981d744a
https://escholarship.org/uc/item/6qg0b0gw

Horizontal vectorization of electron repulsion integrals

Autor: Edmond Chow, Benjamin P. Pritchard

Publikováno v: Journal of computational chemistry. 37(28)

We present an efficient implementation of the Obara-Saika algorithm for the computation of electron repulsion integrals that utilizes vector intrinsics to calculate several primitive integrals concurrently in a SIMD vector. Initial benchmarks display

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fc385e851c8599640aa66adb636c6763
https://pubmed.ncbi.nlm.nih.gov/27620865