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06/09/2023
14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon
Chemistry and materials science are complex. Recently, there have been g...
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08/06/2021
An Algebraic Quantum Circuit Compression Algorithm for Hamiltonian Simulation
Quantum computing is a promising technology that harnesses the peculiari...
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08/06/2021
Algebraic Compression of Quantum Circuits for Hamiltonian Evolution
Unitary evolution under a time dependent Hamiltonian is a key component ...
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06/04/2021
Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery
We developed Distilled Graph Attention Policy Networks (DGAPNs), a curio...
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03/21/2021
Detecting Label Noise via Leave-One-Out Cross-Validation
We present a simple algorithm for identifying and correcting real-valued...
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07/07/2020
On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters
The predominance of Kohn-Sham density functional theory (KS-DFT) for the...
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10/16/2018