4.1LGOct 27, 2025
Towards a Generalizable AI for Materials Discovery: Validation through Immersion Coolant ScreeningHyunseung Kim, Dae-Woong Jeong, Changyoung Park et al.
Artificial intelligence (AI) has emerged as a powerful accelerator of materials discovery, yet most existing models remain problem-specific, requiring additional data collection and retraining for each new property. Here we introduce and validate GATE (Geometrically Aligned Transfer Encoder) -- a generalizable AI framework that jointly learns 34 physicochemical properties spanning thermal, electrical, mechanical, and optical domains. By aligning these properties within a shared geometric space, GATE captures cross-property correlations that reduce disjoint-property bias -- a key factor causing false positives in multi-criteria screening. To demonstrate its generalizable utility, GATE -- without any problem-specific model reconfiguration -- applied to the discovery of immersion cooling fluids for data centers, a stringent real-world challenge defined by the Open Compute Project (OCP). Screening billions of candidates, GATE identified 92,861 molecules as promising for practical deployment. Four were experimentally or literarily validated, showing strong agreement with wet-lab measurements and performance comparable to or exceeding a commercial coolant. These results establish GATE as a generalizable AI platform readily applicable across diverse materials discovery tasks.
1.6LGSep 18, 2021
Machine Learning-Based COVID-19 Patients Triage Algorithm using Patient-Generated Health Data from Nationwide Multicenter DatabaseMin Sue Park, Hyeontae Jo, Haeun Lee et al.
A prompt severity assessment model of patients confirmed for having infectious diseases could enable efficient diagnosis while alleviating burden on the medical system. This study aims to develop a SARS-CoV-2 severity assessment model and establish a medical system that allows patients to check the severity of their cases and informs them to visit the appropriate clinic center based on past treatment data of other patients with similar severity levels. This paper provides the development processes of a severity assessment model using machine learning techniques and its application on SARS-CoV-2 patients. The proposed model is trained on a nationwide dataset provided by a Korean government agency and only requires patients' basic personal data, allowing them to judge the severity of their own cases. After modeling, the boosting-based decision tree model was selected as the classifier while mortality rate was interpreted as the probability score. The dataset was collected from all Korean citizens who were confirmed with COVID-19 between February, 2020 and July, 2021. The experiments achieved high model performance with an approximate precision of $0{\cdot}923$ and AUROC score of $0{\cdot}950$ [$95$% Tolerance Interval $0{\cdot}940$-$0{\cdot}958$, $95$% Confidence Interval $0{\cdot}949$-$0{\cdot}950$]. Moreover, our experiments identified the most important variables affecting the severity in the model via sensitivity analysis. The prompt severity assessment model for managing infectious people has been attained through using a nationwide dataset. It has demonstrated its superior performance by surpassing that of conventional risk assessments. With the model's high performance and easily accessible features, the triage algorithm is expected to be particularly useful when patients monitor their health status by themselves through smartphone applications.