Purification of Pharmaceuticals via Retention Time Prediction: Leveraging Graph Isomorphism Networks, Limited Data, and Transfer Learning.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of separation science"
DOI: 10.1002/jssc.70178
Abstract: The design-make-test cycle for drug discovery is highly dependent on the purification of synthesized compounds. Prior to evaluation of suitability, ultrahigh-performance liquid chromatography is used for an initial standard analysis, where retention times of analytes… read more here.
Keywords: transfer learning; purification; time prediction; retention ... See more keywords
Trip-oriented travel time prediction (TOTTP) with historical vehicle trajectories
Sign Up to like & getrecommendations! Published in 2017 at "Frontiers of Earth Science"
DOI: 10.1007/s11707-016-0634-8
Abstract: Accurate travel time prediction is undoubtedly of importance to both traffic managers and travelers. In highly-urbanized areas, trip-oriented travel time prediction (TOTTP) is valuable to travelers rather than traffic managers as the former usually expect… read more here.
Keywords: time prediction; trip oriented; oriented travel; time ... See more keywords
Impact time and angle control guidance independent of time-to-go prediction
Sign Up to like & getrecommendations! Published in 2019 at "Aerospace Science and Technology"
DOI: 10.1016/j.ast.2019.01.047
Abstract: Abstract A novel cruise guidance method that can meet the terminal latitude and longitude, time and angle constraints independent of time-to-go prediction is studied in this paper. The impact time and angle control guidance (ITACG)… read more here.
Keywords: time angle; time; time prediction; impact time ... See more keywords
Evaluation and application of machine learning-based retention time prediction for suspect screening of pesticides and pesticide transformation products in LC-HRMS.
Sign Up to like & getrecommendations! Published in 2020 at "Chemosphere"
DOI: 10.1016/j.chemosphere.2020.129447
Abstract: Computational QSAR models have gradually been preferred for retention time prediction in data mining of emerging environmental contaminants using liquid chromatography coupled with mass spectrometry. Generally, the model performance relies on the components such as… read more here.
Keywords: pesticide transformation; time prediction; retention time; transformation products ... See more keywords
Integration of RNA-Seq and RPPA data for survival time prediction in cancer patients
Sign Up to like & getrecommendations! Published in 2017 at "Computers in biology and medicine"
DOI: 10.1016/j.compbiomed.2017.08.028
Abstract: Integration of several types of patient data in a computational framework can accelerate the identification of more reliable biomarkers, especially for prognostic purposes. This study aims to identify biomarkers that can successfully predict the potential… read more here.
Keywords: survival time; time prediction; integration; time ... See more keywords
AI-SNPS2: A Multi-Layered LC-MS/MS Platform Integrating Molecular Networking and Retention Time Prediction for Identifying Controlled and New Psychoactive Substances.
Sign Up to like & getrecommendations! Published in 2025 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.5c02830
Abstract: The emergence of unknown controlled substances poses a significant challenge in forensic and analytical sciences. While liquid chromatography-tandem mass spectrometry (LC-MS/MS) enables identification of compounds through spectral database matching, it remains limited for synthesized analogues… read more here.
Keywords: new psychoactive; time prediction; psychoactive substances; retention time ... See more keywords
Machine Learning-Based Retention Time Prediction Tool for Routine LC-MS Data Analysis
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.5c00514
Abstract: Accurate retention time (RT) prediction models can significantly improve liquid chromatography-mass spectrometry (LC-MS) data analysis widely used in chemical synthesis. As hundreds of thousands of syntheses are performed annually at Enamine, a large amount of… read more here.
Keywords: analysis; time prediction; prediction; retention time ... See more keywords
The METLIN small molecule dataset for machine learning-based retention time prediction
Sign Up to like & getrecommendations! Published in 2019 at "Nature Communications"
DOI: 10.1038/s41467-019-13680-7
Abstract: Machine learning has been extensively applied in small molecule analysis to predict a wide range of molecular properties and processes including mass spectrometry fragmentation or chromatographic retention time. However, current approaches for retention time prediction… read more here.
Keywords: time prediction; machine learning; small molecule; retention time ... See more keywords
Integrated framework for real-time urban network travel time prediction on sparse probe data
Sign Up to like & getrecommendations! Published in 2018 at "Iet Intelligent Transport Systems"
DOI: 10.1049/iet-its.2017.0113
Abstract: The study presents the methodology and system architecture of an integrated urban road network travel time prediction framework based on low-frequency probe vehicle data. Intended applications include real-time network traffic management, vehicle routing and information… read more here.
Keywords: time prediction; network; real time; time ... See more keywords
Recent ENSO evolution and its real-time prediction challenges
Sign Up to like & getrecommendations! Published in 2022 at "National Science Review"
DOI: 10.1093/nsr/nwac052
Abstract: The frequent occurrences of the second-year surface cooling condition in the eastern equatorial Pacific, as observed in late 2021, are attributed to decadal changes in the thermocline depth, which determine the relative dominances of local… read more here.
Keywords: time prediction; enso evolution; evolution real; real time ... See more keywords
Assessing the Performance of Remaining Time Prediction Methods for Business Processes
Sign Up to like & getrecommendations! Published in 2024 at "IEEE Access"
DOI: 10.1109/access.2024.3459648
Abstract: The prediction of the remaining time for business processes is a major task in predictive process monitoring (PPM). In the last years, various machine learning methods were introduced which reduced error levels steadily. However, the… read more here.
Keywords: business processes; time prediction; time; remaining time ... See more keywords