1 citations · 1 across the 3 of their papers we have counts for
3 papers
Density Functional Theory Calculations of the thermochemistry of the dehydration of 2-propanol
Eugene Stephane Mananga, Aissata Diop, Paulin Dongomale +2
Electronic structure theory provides a foundation for understanding chemical transformations and processes in complex chemical environments. Our work is focused on the NWChemEx pro…
An Evaluation of Real-time Adaptive Sampling Change Point Detection Algorithm using KCUSUM
Vijayalakshmi Saravanan, Perry Siehien, Shinjae Yoo +4
Detecting abrupt changes in real-time data streams from scientific simulations presents a challenging task, demanding the deployment of accurate and efficient algorithms. Identifyi…
Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-Threats
Wei Chen, Yihui Ren, Ai Kagawa +9
Fast screening of drug molecules based on the ligand binding affinity is an important step in the drug discovery pipeline. Graph neural fingerprint is a promising method for develo…