Simons Foundation

Publications

Application of ensemble pharmacophore-based virtual screening to the discovery of novel antimitotic tubulin inhibitors

Laura Gallego-Yerga, Rodrigo Ochoa, Isaías Lans, Carlos Peña-Varas, Melissa Alegría-Arcos, P. Cossio, David Ramírez, Rafael Peláez

Rank-normalization, folding, and localization: An improved \(R\) for assessing convergence of MCMC

Aki Vehtari, Andrew Gelman, Daniel Simpson, B. Carpenter, Paul-Christian Bürkner

Adaptive Monte Carlo augmented with normalizing flows

M. Gabrié, Grant M. Rotskoff, E. Vanden-Eijnden

AI-assisted super-resolution cosmological simulations

Y. Li, Yueying Ni, Rupert A. C. Croft, Tiziana Di Matteo, Simeon Bird, Yu Feng

AI-assisted super-resolution cosmological simulations II: Halo substructures, velocities and higher order statistics

Yueying Ni , Y. Li, Patrick Lachance , Rupert A. C. Croft , Tiziana Di Matteo, Simeon Bird , Yu Feng

Low rank compression in the numerical solution of the nonequilibrium Dyson equation

J. Kaye, D. Golez

Fast multipole methods for evaluation of layer potentials with locally-corrected quadratures

L. Greengard, Michael O'Neil, M. Rachh, Felipe Vico

More data or more parameters? Investigating the effect of data structure on generalization

Stéphane d'Ascoli, M. Gabrié, Levent Sagun, G. Biroli

Autobahn: Automorphism-based Graph Neural Nets

E. Thiede, W. Zhou, R. Kondor

cuFINUFFT: a load-balanced GPU library for general-purpose nonuniform FFTs

Yu-hsuan Shih, Garrett Wright, Joakim Andén, Johannes Blaschke, A. Barnett

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