23 citations · 43 across the 12 of their papers we have counts for
3 papers · 1 filter
Mixed-precision ab initio tensor network state methods adapted for NVIDIA Blackwell technology via emulated FP64 arithmetic
Cole Brower, Samuel Rodriguez Bernabeu, Jeff Hammond +5
We report cutting-edge performance results via mixed-precision spin adapted ab initio Density Matrix Renormalization Group (DMRG) electronic structure calculations utilizing the Oz…
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…
Orbital optimization of large active spaces via AI-accelerators
Örs Legeza, Andor Menczer, Ádám Ganyecz +6
We present an efficient orbital optimization procedure that combines the highly GPU accelerated, spin-adapted density matrix renormalization group (DMRG) method with the complete a…