211 citations · 969 across the 37 of their papers we have counts for
9 papers · 1 filter
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…
Emulating Expert Insight: A Robust Strategy for Optimal Experimental Design
Matthew R. Carbone, Hyeong Jin Kim, Chandima Fernando +7
The challenge of optimal design of experiments (DOE) pervades materials science, physics, chemistry, and biology. Bayesian optimization has been used to address this challenge in v…
Quantum Computing for High-Energy Physics: State of the Art and Challenges. Summary of the QC4HEP Working Group
Alberto Di Meglio, Karl Jansen, Ivano Tavernelli +43
Quantum computers offer an intriguing path for a paradigmatic change of computing in the natural sciences and beyond, with the potential for achieving a so-called quantum advantage…
Comparative Performance Evaluation of Large Language Models for Extracting Molecular Interactions and Pathway Knowledge
Gilchan Park, Byung-Jun Yoon, Xihaier Luo +3
Background: Identification of the interactions and regulatory relations between biomolecules play pivotal roles in understanding complex biological systems and the mechanisms under…
SwiFT: Swin 4D fMRI Transformer
Peter Yongho Kim, Junbeom Kwon, Sunghwan Joo +6
Modeling spatiotemporal brain dynamics from high-dimensional data, such as functional Magnetic Resonance Imaging (fMRI), is a formidable task in neuroscience. Existing approaches f…
Accurate, uncertainty-aware classification of molecular chemical motifs from multi-modal X-ray absorption spectroscopy
Matthew R. Carbone, Phillip M. Maffettone, Xiaohui Qu +2
Accurate classification of molecular chemical motifs from experimental measurement is an important problem in molecular physics, chemistry and biology. In this work, we present neu…
Optimal sensor placement for reconstructing wind pressure field around buildings using compressed sensing
Xihaier Luo, Ahsan Kareem, Shinjae Yoo
Deciding how to optimally deploy sensors in a large, complex, and spatially extended structure is critical to ensure that the surface pressure field is accurately captured for subs…
UVCGAN v2: An Improved Cycle-Consistent GAN for Unpaired Image-to-Image Translation
Dmitrii Torbunov, Yi Huang, Huan-Hsin Tseng +6
An unpaired image-to-image (I2I) translation technique seeks to find a mapping between two domains of data in a fully unsupervised manner. While initial solutions to the I2I proble…
Comprehensive analysis of gene expression profiles to radiation exposure reveals molecular signatures of low-dose radiation response
Xihaier Luo, Sean McCorkle, Gilchan Park +6
There are various sources of ionizing radiation exposure, where medical exposure for radiation therapy or diagnosis is the most common human-made source. Understanding how gene exp…