NOVEMBER 18, 2024 Conference Paper Extending Power of Nature from Binary Problems to Real-Valued Graph Learning in Real World ( Read More )
NOVEMBER 18, 2024 Journal Article RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions ( Read More )
NOVEMBER 18, 2024 Journal Article Affinity of Nicotinoids to a Model Nicotinic Acetylcholine Receptor (nAChR) Binding Pocket in the Human Brain ( Read More )
NOVEMBER 18, 2024 Journal Article The gas phase protonation sites of six naturally occurring nicotinoids ( Read More )
NOVEMBER 18, 2024 Report Developing Capabilities in Physical and Computational Sciences ( Read More )
NOVEMBER 18, 2024 Report Unifying Combinatorial and Graphical Methods in Artificial Intelligence ( Read More )
OCTOBER 17, 2024 Conference Paper AGS-GNN: Attribute-guided Sampling for Graph Neural Networks ( Read More )
SEPTEMBER 27, 2024 Journal Article Experimental and Computational Study of Pyrogenic Carbonaceous Matter Facilitated Hydrolysis of 2,4- Dinitroanisole (DNAN) ( Read More )
SEPTEMBER 19, 2024 Journal Article Exploiting a derivative discontinuity estimate for accurate G0W0 ionization potentials and electron affinities ( Read More )
SEPTEMBER 19, 2024 Conference Paper Fast Parallel Tensor Times Same Vector for Hypergraphs ( Read More )
SEPTEMBER 19, 2024 Journal Article QC-GN2oMS2: a Graph Neural Net for High Resolution Mass Spectra Prediction ( Read More )
AUGUST 7, 2024 Conference Paper Red-QAOA: Efficient Variational Optimization through Circuit Reduction ( Read More )
AUGUST 6, 2024 Conference Paper Evaluating Emerging AI/ML Accelerators: IPU, RDU, and and NVIDIA/AMD GPUs ( Read More )
AUGUST 6, 2024 Conference Paper FuseIM: Fusing Probabilistic Traversals for Influence Maximization on Exascale Systems ( Read More )
AUGUST 6, 2024 Conference Paper Picasso: Memory-Efficient Graph Coloring Using Palettes With Applications in Quantum Computing ( Read More )
AUGUST 6, 2024 Conference Paper DS-GL: Advancing Graph Learning via Harnessing the Power of Nature within Dynamic Systems ( Read More )
AUGUST 2, 2024 Journal Article Accelerating Computational Materials Discovery with Machine Learning and Cloud High-Performance Computing: from Large-Scale Screening to Experimental Validation ( Read More )