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Large-Scale Simulation of Quantum Computational Chemistry on a New Sunway Supercomputer [PDF]
International Conference for High Performance Computing, Networking, Storage and Analysis, 2022 Quantum computational chemistry (QCC) is the use of quantum computers to solve problems in computational quantum chemistry. We develop a high performance variational quantum eigensolver (VQE) simulator for simulating quantum computational chemistry ...
Honghui Shang +13 more
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The long road to calibrated prediction uncertainty in computational chemistry. [PDF]
Journal of Chemical Physics, 2022 Uncertainty quantification (UQ) in computational chemistry (CC) is still in its infancy. Very few CC methods are designed to provide a confidence level on their predictions, and most users still rely improperly on the mean absolute error as an accuracy ...
P. Pernot
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Perspective on integrating machine learning into computational chemistry and materials science. [PDF]
Journal of Chemical Physics, 2021 Machine learning (ML) methods are being used in almost every conceivable area of electronic structure theory and molecular simulation. In particular, ML has become firmly established in the construction of high-dimensional interatomic potentials.
Julia Westermayr +3 more
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Computing in Science & Engineering, 2000 Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the behavior of a broad range of chemical, physical, and biological phenomena. The Nobel Prize award to
Truhlar, Donald G., McKoy, Vincent
openaire +4 more sources
Machine learning and computational chemistry to improve biochar fertilizers: a review
Environmental Chemistry Letters, 2023 Traditional fertilizers are highly inefficient, with a major loss of nutrients and associated pollution. Alternatively, biochar loaded with phosphorous is a sustainable fertilizer that improves soil structure, stores carbon in soils, and provides plant ...
A. Osman +12 more
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Software-Hardware Co-Optimization for Computational Chemistry on Superconducting Quantum Processors [PDF]
International Symposium on Computer Architecture, 2021 Computational chemistry is the leading application to demonstrate the advantage of quantum computing in the near term. However, large-scale simulation of chemical systems on quantum computers is currently hindered due to a mismatch between the ...
Gushu Li, Yunong Shi, Ali Javadi-Abhari
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Chemformer: a pre-trained transformer for computational chemistry
Machine Learning: Science and Technology, 2021 Transformer models coupled with a simplified molecular line entry system (SMILES) have recently proven to be a powerful combination for solving challenges in cheminformatics.
Ross Irwin +3 more
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From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.
Chemical Reviews, 2021 Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems. As the hardware and software have evolved, so have the theoretical and computational chemistry methods and ...
K. Kowalski +28 more
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