75 citations · 128 across the 5 of their papers we have counts for
5 papers
Optimal message passing for molecular prediction is simple, attentive and spatial
Alma C. Castaneda-Leautaud, Rommie E. Amaro
Strategies to improve the predicting performance of Message-Passing Neural-Networks for molecular property predictions can be achieved by simplifying how the message is passed and…
An Open Source Mesh Generation Platform for Biophysical Modeling Using Realistic Cellular Geometries
Christopher T. Lee, Justin G. Laughlin, John B. Moody +4
Advances in imaging methods such as electron microscopy, tomography and other modalities are enabling high-resolution reconstructions of cellular and organelle geometries. Such adv…
3D mesh processing using GAMer 2 to enable reaction-diffusion simulations in realistic cellular geometries
Christopher T. Lee, Justin G. Laughlin, Nils Angliviel de La Beaumelle +5
Recent advances in electron microscopy have enabled the imaging of single cells in 3D at nanometer length scale resolutions. An uncharted frontier for in silico biology is the abil…
The Implementation of the Colored Abstract Simplicial Complex and its Application to Mesh Generation
C. T. Lee, J. B. Moody, R. E. Amaro +2
We introduce CASC: a new, modern, and header-only C++ library which provides a data structure to represent arbitrary dimension abstract simplicial complexes (ASC) with user-defined…
Reliability Assessment for Large-Scale Molecular Dynamics Approximations
F. Grogan, M. Holst, L. Lindblom +1
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Comp…