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Kyle Bystrom

dblp:378/6131 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2024
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Artificial intelligence and machine learning · 1 · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Computational science and engineering · 100%
Databases, data mining, and information retrieval
1 paper
Machine learning and data management · 100%

Topics — the 4 heaviest of 4, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Computational science and engineering
computational chemistry
0.812024
A Recipe for Charge Density Prediction · NeurIPS 2024
Computational science and engineering › computational chemistry › electronic structure calculation
density functional theory
0.812024
A Recipe for Charge Density Prediction · NeurIPS 2024
Machine learning and data management
scientific machine learning
0.812024
A Recipe for Charge Density Prediction · NeurIPS 2024
Computational science and engineering › computational chemistry
molecular simulation
0.212024
A Recipe for Charge Density Prediction · NeurIPS 2024

Methods — techniques the papers use, named apart from their topics

spherical fields · 1.5orbital basis sets · 1.5equivariant neural network · 1.5
YearPublicationVenuePosition
2024 A Recipe for Charge Density Prediction
abstract
In density functional theory, charge density is the core attribute of atomic systems from which all chemical properties can be derived. Machine learning methods are promising in significantly accelerating charge density prediction, yet existing approaches either lack accuracy or scalability. We propose a recipe that can achieve both. In particular, we identify three key ingredients: (1) representing the charge density with atomic and virtual orbitals (spherical fields centered at atom/virtual coordinates); (2) using expressive and learnable orbital basis sets (basis function for the spherical fields); and (3) using high-capacity equivariant neural network architecture. Our method achieves state-of-the-art accuracy while being more than an order of magnitude faster than existing methods. Furthermore, our method enables flexible efficiency-accuracy trade-offs by adjusting the model/basis sizes.
Xiang Fu 0005, Andrew S. Rosen, Kyle Bystrom, Rui Wang 0086, Albert Musaelian, Boris Kozinsky, Tess E. Smidt, Tommi S. Jaakkola
NeurIPS3