301 citations · 326 across the 6 of their papers we have counts for
6 papers
Optimizing Data Distribution and Kernel Performance for Efficient Training of Chemistry Foundation Models: A Case Study with MACE
Jesun Firoz, Franco Pellegrini, Mario Geiger +17
Chemistry Foundation Models (CFMs) that leverage Graph Neural Networks (GNNs) operating on 3D molecular graph structures are becoming indispensable tools for computational chemists…
PyExaFMM: an exercise in designing high-performance software with Python and Numba
Srinath Kailasa, Tingyu Wang, Lorena A. Barba +1
Numba is a game-changing compiler for high-performance computing with Python. It produces machine code that runs outside of the single-threaded Python interpreter and that fully ut…
High-productivity, high-performance workflow for virus-scale electrostatic simulations with Bempp-Exafmm
Tingyu Wang, Christopher D. Cooper, Timo Betcke +1
Biomolecular electrostatics is key in protein function and the chemical processes affecting it. Implicit-solvent models via the Poisson-Boltzmann (PB) equation provide insights wit…
Rerandomization in stratified randomized experiments
Xinhe Wang, Tingyu Wang, Hanzhong Liu
Stratification and rerandomization are two well-known methods used in randomized experiments for balancing the baseline covariates. Renowned scholars in experimental design have re…
Each Part Matters: Local Patterns Facilitate Cross-view Geo-localization
Tingyu Wang, Zhedong Zheng, Chenggang Yan +4
Cross-view geo-localization is to spot images of the same geographic target from different platforms, e.g., drone-view cameras and satellites. It is challenging in the large visual…
Inexact Krylov iterations and relaxation strategies with fast-multipole boundary element method
Tingyu Wang, Simon K. Layton, Lorena A. Barba
Boundary element methods produce dense linear systems that can be accelerated via multipole expansions. Solved with Krylov methods, this implies computing the matrix-vector product…