9 papers · ranked by Valyu relevance
Authors not listed
Pharmacophores are widely used to describe protein-ligand interactions, and the Grids of Pharmacophore Interaction Fields (GRAIL) method extends this concept by representing binding pockets as interpretable sets of interaction type-specific pharmacophoric maps. In this work, we propose a hybrid framework for binding…
Sarah Rutan, Kathryn Cash, Dwight Stoll II
The present work describes a re-parameterization of the Neue Kuss (NK) model for describing retention in liquid chromatography, and this re-parameterized model is used fit a large set of isocratic retention measurements with improved convergence properties relative to the original parameterization of the model. Next…
Authors not listed
This work provides a rigorous theoretical investigation of selective error correction strategies for variational quantum algorithms, with focus on understanding the interplay between error suppression, circuit trainability, and computational resource requirements. We develop a mathematical framework that characterizes…
Akhil Shajan, Madushanka Manathunga, Andreas Goetz, Kenneth Merz
Based on a series of energy minimizations with starting structures obtained from the Baker test set of 30 organic molecules, a comparison is made between various open- source geometry optimization codes that are interfaced with the open-source QUantum Interaction Computational Kernel (QUICK) program for gradient and…
AKHIL SHAJAN, Madushanka Manathunga, Andreas Goetz, Kenneth Merz
Based on a series of energy minimizations with starting structures obtained from the Baker test set of 30 organic molecules, a comparison is made between various open-source geometry optimization codes that are interfaced with the open-source QUantum Interaction Computational Kernel (QUICK) program for gradient and…
Wanghuai Zhou, Deping Hu, Arkajit Mandal, Pengfei Huo
We derive a rigorous nuclear gradient for a molecule-cavity hybrid system using the Quantum Electrodynamics Hamiltonian. We treat the electronic-photonic DOFs as the quantum subsystem, and the nuclei as the classical subsystem. Using the adiabatic basis for the electronic DOF and the Fock basis for the photonic DOF…
Michael Hutcheon, Andrew Teale
Algorithms are presented for performing a topological analysis of an arbitrary function, evaluated on an arbitrary grid of points. These algorithms work strictly by post-processing the data and require no additional function evaluations. This is achieved by connecting the grid points with a neighbourhood graph…
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Phase equilibrium calculations are crucial in chemical engineering design and optimization processes. The PC-SAFT equation of state (EoS) can precisely calculate phase equilibrium, but is relatively complex and computationally intensive. Surrogate models are mathematically simple models that map or regress the…
Kevin Robben, Christopher Cheatum
We report a comprehensive study of the efficacy of least-squares fitting of multidimensional spectra to generalized Kubo lineshape models and introduce a novel least-squares fitting metric, termed the Scale Invariant Gradient Norm (SIGN), that enables a highly reliable and versatile algorithm. The precision of…