9 citations · 31 across the 10 of their papers we have counts for
10 papers
GPU Offload in Rust: Portable, Safe, and Fast
Manuel S. Drehwald, Marcelo Domínguez, Kevin Sala +2
High-performance GPU programming has traditionally forced a compromise between execution efficiency and memory safety. While Rust guarantees compile-time memory safety for host CPU…
SynTwins: A Retrosynthesis-Guided Framework for Synthesizable Molecular Analog Generation
Shuan Chen, Gunwook Nam, Alan Aspuru-Guzik +1
The disconnect between AI-generated molecules with desirable properties and their synthetic feasibility remains a critical bottleneck in computational discovery of drugs and materi…
Quantum Algorithm for Vibronic Dynamics: Case Study on Singlet Fission Solar Cell Design
Danial Motlagh, Robert A. Lang, Paarth Jain +5
Vibronic interactions between nuclear motion and electronic states are critical for the accurate modeling of photochemistry. However, accurate simulations of fully quantum non-adia…
Faster Algorithmic Quantum and Classical Simulations by Corrected Product Formulas
Mohsen Bagherimehrab, Luis Mantilla Calderon, Dominic W. Berry +6
Hamiltonian simulation using product formulas is arguably the most straightforward and practical approach for algorithmic simulation of a quantum system's dynamics on a quantum com…
Feasibility of accelerating homogeneous catalyst discovery with fault-tolerant quantum computers
Nicole Bellonzi, Alexander Kunitsa, Joshua T. Cantin +16
The industrial manufacturing of chemicals consumes a significant amount of energy and raw materials. In principle, the development of new catalysts could greatly improve the effici…
Learning Zero-Shot Material States Segmentation, by Implanting Natural Image Patterns in Synthetic Data
Sagi Eppel, Jolina Li, Manuel Drehwald +1
Visual recognition of materials and their states is essential for understanding the physical world, from identifying wet regions on surfaces or stains on fabrics to detecting infec…
Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS
Mohammad Ghazi Vakili, Christoph Gorgulla, AkshatKumar Nigam +19
The discovery of small molecules with therapeutic potential is a long-standing challenge in chemistry and biology. Researchers have increasingly leveraged novel computational techn…
Chemically Motivated Simulation Problems are Efficiently Solvable by a Quantum Computer
Philipp Schleich, Lasse Bjørn Kristensen, Jorge A. Campos Gonzalez Angulo +6
Simulating chemical systems is highly sought after and computationally challenging, as the number of degrees of freedom increases exponentially with the size of the system. Quantum…
The generative quantum eigensolver (GQE) and its application for ground state search
Kouhei Nakaji, Lasse Bjørn Kristensen, Ryota Kemmoku +14
We introduce the generative quantum eigensolver (GQE), a new quantum computational framework that operates outside the variational quantum algorithm paradigm by applying classical…
Sorting Out Quantum Monte Carlo
Jack Richter-Powell, Luca Thiede, Alán Asparu-Guzik +1
Molecular modeling at the quantum level requires choosing a parameterization of the wavefunction that both respects the required particle symmetries, and is scalable to systems of…