FEBRUARY 22, 2024 Journal Article Erratum Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported “first row anomaly” in XHn (X = C, Si, Ge, Sn; n = 1–4) [J. Chem. Phys. 156, 244303 (2022)] ( Read More )
FEBRUARY 20, 2024 Journal Article Accurate calculation of many-body energies in water clusters using a classical geometry-dependent induction model ( Read More )
FEBRUARY 16, 2024 Conference Paper Extending Conformal Prediction to Hidden Markov Models with Exact Validity via de Finetti’s Theorem for Markov Chains ( Read More )
FEBRUARY 15, 2024 Journal Article Triple excitations in Green's function coupled cluster solver for studies of strongly correlated systems in the framework of self-energy embedding theory ( Read More )
FEBRUARY 15, 2024 Journal Article Evaluating Uncertainty-Based Active Learning for Accelerating the Generalization of Molecular Property Prediction ( Read More )
FEBRUARY 15, 2024 Journal Article A Perspective on Sustainable Computational Chemistry Software Development and Integration ( Read More )
FEBRUARY 15, 2024 Conference Paper Autonomous Cyber Defense Against Dynamic Multi-strategy Infrastructural DDoS Attacks ( Read More )
FEBRUARY 15, 2024 Journal Article ECCE sensitivity studies for single hadron transverse single spin asymmetry measurements ( Read More )
FEBRUARY 15, 2024 Journal Article Binding of Radionuclides and Surrogate to 18-Crown-6 Ether by Density Functional Theory ( Read More )
FEBRUARY 15, 2024 Journal Article Novel Principal Component Analysis Tool based on Python for Analysis of Complex Spectra of Time-of-Flight Secondary Ion Mass Spectrometry ( Read More )
FEBRUARY 15, 2024 Book Chapter Harness the power of atomistic modeling and deep learning in biofuel separation ( Read More )
NOVEMBER 4, 2023 Conference Paper FLASH: FPGA-Accelerated Smart Switches with GCN Case Study ( Read More )
NOVEMBER 4, 2023 Conference Paper Ising-CF: A Pathbreaking Collaborative Filtering Method Through Efficient Ising Machine Learning ( Read More )
OCTOBER 27, 2023 Conference Paper BitGNN: Unlocking the Performance Potential of Binary Graph Neural Networks on GPUs ( Read More )
OCTOBER 25, 2023 Journal Article Quantifying the impact of electric fields on the local structure and migration of potassium ions at the orthoclase (001) surface ( Read More )
OCTOBER 13, 2023 Conference Paper A Unification Framework for Euclidean and Hyperbolic Graph Neural Networks ( Read More )
OCTOBER 13, 2023 Journal Article Disaster Risk and Artificial Intelligence: A Framework to Characterize Conceptual Synergies and Future Opportunities ( Read More )
OCTOBER 10, 2023 Report Graman: Graph Network Based Simulator for Forecasting Molecular Polarizability ( Read More )