MARCH 31, 2023 Journal Article AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2 ( Read More )
MARCH 23, 2023 Journal Article Active Sampling for Neural Network Potentials: Accelerated Simulations of Shear-induced Deformation in Cu-Ni Multilayers ( Read More )
FEBRUARY 18, 2023 Journal Article An initial investigation of accuracy required for the identifcation of small molecules in complex samples using quantum chemical calculated NMR chemical shifts ( Read More )
FEBRUARY 15, 2023 Journal Article Missing Data in Multi-Omics Integration: Recent Advances Through Artificial Intelligence ( Read More )
JANUARY 20, 2023 Journal Article Fock-space Schrieffer-Wolff transformation: classically-assisted rank-reduced quantum phase estimation algorithm. ( Read More )
JANUARY 13, 2023 Journal Article SBbadger: Biochemical Reaction Networks with Definable Degree Distributions ( Read More )
JANUARY 13, 2023 Journal Article Mechanistic Investigation of SARS-CoV-2 Main Protease to Accelerate Design of Covalent Inhibitors ( Read More )
JANUARY 13, 2023 Journal Article Graph identification of proteins in tomograms (GRIP-Tomo) ( Read More )
SEPTEMBER 21, 2022 Journal Article Near real time monitoring and forecasting for COVID-19 situational awareness ( Read More )
SEPTEMBER 21, 2022 Journal Article Do-calculus enables estimation of causal effects in partially observed biomolecular pathways ( Read More )
APRIL 28, 2022 Journal Article Rotational Dynamics and Transition Mechanisms of Surface-Adsorbed Proteins ( Read More )