MAY 6, 2025 Journal Article A coarse-grained model of clay colloidal aggregation and consolidation with explicit representation of the electrical double layer ( Read More )
APRIL 30, 2025 Journal Article Uncertainty Quantification for Neural Network Potential Foundation Models ( Read More )
APRIL 23, 2025 Journal Article Unleashed from Constrained Optimization: Quantum Computing for Quantum Chemistry Employing Generator Coordinate Inspired Method ( Read More )
APRIL 23, 2025 Journal Article Capturing many-body correlation effects with quantum and classical computing ( Read More )
APRIL 11, 2025 Journal Article Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions ( Read More )
APRIL 8, 2025 Journal Article Pairing a global optimization algorithm with EXAFS to characterize lanthanide structures in solution ( Read More )
APRIL 4, 2025 Conference Paper Accelerating GNNs on GPU Sparse Tensor Cores through N:M Sparsity-Oriented Graph Reordering ( Read More )
APRIL 3, 2025 Conference Paper Unlocking Scholarly Insights: Leveraging Machine Learning Approaches for Citation Analysis and Intent Classification ( Read More )
APRIL 3, 2025 Conference Paper Nature-GL: A Revolutionary Learning Paradigm Unleashing Nature’s Power in Real-World Spatial-Temporal Graph Learning ( Read More )
MARCH 7, 2025 Journal Article Introducing Molecular Hypernetworks for Discovery in Multidimensional Metabolomics Data ( Read More )
MARCH 6, 2025 Journal Article Electronic structure simulations in the cloud computing environment ( Read More )
JANUARY 30, 2025 Journal Article A Tri-Level Optimization Model for Interdependent Infrastructure Network Resilience Against Compound Hazard Events ( Read More )
JANUARY 15, 2025 Journal Article The accuracies of effective interactions in downfolding coupled-cluster approaches for small-dimensionality active spaces ( Read More )
JANUARY 15, 2025 Journal Article WFOT: a Wave Function Overlap Tool Between Single- and Multi-Reference Electronic Structure Methods for spectroscopy Simulation ( Read More )
JANUARY 8, 2025 Conference Paper CHEMREASONER: Heuristic Search over a Large Language Model’s Knowledge Space using Quantum-Chemical Feedback ( Read More )
JANUARY 8, 2025 Journal Article Machine Learning Prediction of Nitric Acid Extraction Behavior in PUREX Process ( Read More )
DECEMBER 27, 2024 Journal Article NCAP: Noncanonical Amino Acid Parameterization Software for CHARMM Potentials ( Read More )
DECEMBER 20, 2024 Conference Paper Distributed Multi-GPU Community Detection on Exascale Computing Platforms ( Read More )
NOVEMBER 18, 2024 Journal Article Challenges and Opportunities in Deep Reinforcement Learning with Graph Neural Networks: A Comprehensive review of Algorithms and Applications ( Read More )