JANUARY 8, 2025 Journal Article Machine Learning Prediction of Nitric Acid Extraction Behavior in PUREX Process ( Read More )
JANUARY 8, 2025 Conference Paper CHEMREASONER: Heuristic Search over a Large Language Model’s Knowledge Space using Quantum-Chemical Feedback ( Read More )
DECEMBER 27, 2024 Journal Article NCAP: Noncanonical Amino Acid Parameterization Software for CHARMM Potentials ( Read More )
DECEMBER 27, 2024 Journal Article Improved Enzyme Functional Annotation Prediction Using Contrastive Learning with Structural Inference ( Read More )
DECEMBER 21, 2024 Journal Article Protein-Protein Interaction Networks Derived from Classical and Machine Learning-Based Natural Language Processing Tools ( Read More )
DECEMBER 14, 2024 Journal Article Mass spectrometry-based proteogenomics: New therapeutic opportunities for precision medicine ( Read More )
NOVEMBER 28, 2024 Journal Article Subject-Specific Multi-Scale Modeling of the Fate of Inhaled Aerosols ( Read More )
NOVEMBER 22, 2024 Journal Article Molecular-Level Dysregulation of Insulin Pathways and Inflammatory Processes in Peripheral Blood Mononuclear Cells by Circadian Misalignment ( 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 Challenges and Opportunities in Deep Reinforcement Learning with Graph Neural Networks: A Comprehensive review of Algorithms and Applications ( 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 )
OCTOBER 17, 2024 Journal Article Advancing the Prediction of MS/MS Spectra using Machine Learning ( Read More )
OCTOBER 15, 2024 Report Bayesian Framework for Predicting and Controlling Metabolic Phenotypes in Microbial System ( Read More )
OCTOBER 12, 2024 Report Multi-scale Simulation, Calibration, and Optimization of Calcium Carbonate Precipitation in Microbial Communities ( Read More )
SEPTEMBER 27, 2024 Journal Article Experimental and Computational Study of Pyrogenic Carbonaceous Matter Facilitated Hydrolysis of 2,4- Dinitroanisole (DNAN) ( Read More )