27 citations · 28 across the 3 of their papers we have counts for
3 papers
cs.DC2024
Advancing Anomaly Detection in Computational Workflows with Active Learning
Krishnan Raghavan, George Papadimitriou, Hongwei Jin +4
A computational workflow, also known as workflow, consists of tasks that are executed in a certain order to attain a specific computational campaign. Computational workflows are co…
q-bio.BM2024★ 1 cited
Latent Chemical Space Searching for Plug-in Multi-objective Molecule Generation
Ningfeng Liu, Jie Yu, Siyu Xiu +7
Molecular generation, an essential method for identifying new drug structures, has been supported by advancements in machine learning and computational technology. However, challen…
q-bio.QM2019★ 27 cited
TF3P: Three-dimensional Force Fields Fingerprint Learned by Deep Capsular Network
Yanxing Wang, Jianxing Hu, Junyong Lai +5
Molecular fingerprints are the workhorse in ligand-based drug discovery. In recent years, an increasing number of research papers reported fascinating results on using deep neural…