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Importance: A leading cause of surgically remediable, drug-resistant focal epilepsy is focal cortical dysplasia (FCD). FCD is challenging to visualize and often considered magnetic resonance imaging (MRI) negative. Existing automated methods for FCD detection are limited by high numbers of false-positive predictions, hampering their clinical utility.
Objective: To evaluate the efficacy and interpretability of graph neural networks in automatically detecting FCD lesions on MRI scans.
Design, Setting, And Participants: In this multicenter diagnostic study, retrospective MRI data were collated from 23 epilepsy centers worldwide between 2018 and 2022, as part of the Multicenter Epilepsy Lesion Detection (MELD) Project, and analyzed in 2023. Data from 20 centers were split equally into training and testing cohorts, with data from 3 centers withheld for site-independent testing. A graph neural network (MELD Graph) was trained to identify FCD on surface-based features. Network performance was compared with an existing algorithm. Feature analysis, saliencies, and confidence scores were used to interpret network predictions. In total, 34 surface-based MRI features and manual lesion masks were collated from participants, 703 patients with FCD-related epilepsy and 482 controls, and 57 participants were excluded during MRI quality control.
Main Outcomes And Measures: Sensitivity, specificity, and positive predictive value (PPV) of automatically identified lesions.
Results: In the test dataset, the MELD Graph had a sensitivity of 81.6% in histopathologically confirmed patients seizure-free 1 year after surgery and 63.7% in MRI-negative patients with FCD. The PPV of putative lesions from the 260 patients in the test dataset (125 female [48%] and 135 male [52%]; mean age, 18.0 [IQR, 11.0-29.0] years) was 67% (70% sensitivity; 60% specificity), compared with 39% (67% sensitivity; 54% specificity) using an existing baseline algorithm. In the independent test cohort (116 patients; 62 female [53%] and 54 male [47%]; mean age, 22.5 [IQR, 13.5-27.5] years), the PPV was 76% (72% sensitivity; 56% specificity), compared with 46% (77% sensitivity; 47% specificity) using the baseline algorithm. Interpretable reports characterize lesion location, size, confidence, and salient features.
Conclusions And Relevance: In this study, the MELD Graph represented a state-of-the-art, openly available, and interpretable tool for FCD detection on MRI scans with significant improvements in PPV. Its clinical implementation holds promise for early diagnosis and improved management of focal epilepsy, potentially leading to better patient outcomes.
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http://dx.doi.org/10.1001/jamaneurol.2024.5406 | DOI Listing |
J Chem Inf Model
September 2025
Songshan Lake Materials Laboratory, Dongguan 523808, PR China.
Large language models (LLMs) have demonstrated transformative potential for materials discovery in condensed matter systems, but their full utility requires both broader application scenarios and integration with ab initio crystal structure prediction (CSP), density functional theory (DFT) methods and domain knowledge to benefit future inverse material design. Here, we develop an integrated computational framework combining language model-guided materials screening with genetic algorithm (GA) and graph neural network (GNN)-based CSP methods to predict new photovoltaic material. This LLM + CSP + DFT approach successfully identifies a previously overlooked oxide material with unexpected photovoltaic potential.
View Article and Find Full Text PDFJ Chem Theory Comput
September 2025
Department of Materials Science and Engineering, City University of Hong Kong, Kowloon 999077, Hong Kong China.
Coarse-grained (CG) lipid models enable efficient simulations of large-scale membrane events. However, achieving both speed and atomic-level accuracy remains challenging. Graph neural networks (GNNs) trained on all-atom (AA) simulations can serve as CG force fields, which have demonstrated success in CG simulations of proteins.
View Article and Find Full Text PDFFront Hum Neurosci
August 2025
Baptist Medical Center, Department of Behavioral Health, Jacksonville, FL, United States.
Introduction: This study investigates four subdomains of executive functioning-initiation, cognitive inhibition, mental shifting, and working memory-using task-based functional magnetic resonance imaging (fMRI) data and graph analysis.
Methods: We used healthy adults' functional magnetic resonance imaging (fMRI) data to construct brain connectomes and network graphs for each task and analyzed global and node-level graph metrics.
Results: The bilateral precuneus and right medial prefrontal cortex emerged as pivotal hubs and influencers, emphasizing their crucial regulatory role in all four subdomains of executive function.
Proc Mach Learn Res
November 2024
Pretraining plays a pivotal role in acquiring generalized knowledge from large-scale data, achieving remarkable successes as evidenced by large models in CV and NLP. However, progress in the graph domain remains limited due to fundamental challenges represented by feature heterogeneity and structural heterogeneity. Recent efforts have been made to address feature heterogeneity via Large Language Models (LLMs) on text-attributed graphs (TAGs) by generating fixed-length text representations as node features.
View Article and Find Full Text PDFNat Biomed Eng
September 2025
Department of Biomedical Informatics, Harvard Medical School, Boston, MA, USA.
Phenotype-driven approaches identify disease-counteracting compounds by analysing the phenotypic signatures that distinguish diseased from healthy states. Here we introduce PDGrapher, a causally inspired graph neural network model that predicts combinatorial perturbagens (sets of therapeutic targets) capable of reversing disease phenotypes. Unlike methods that learn how perturbations alter phenotypes, PDGrapher solves the inverse problem and predicts the perturbagens needed to achieve a desired response by embedding disease cell states into networks, learning a latent representation of these states, and identifying optimal combinatorial perturbations.
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