screening
H-nobs: Achieving Certified Fairness and Robustness in Distributed Learning on Heterogeneous Datasets
Fairness and robustness are two important goals in the desig n of modern distributed learning systems. Despite a few prior works attemp ting to achieve both fairness and robustness, some key aspects of this direction remain underexplored. In this paper, we try to answer three largely unnoticed and un addressed questions that are of paramount significance to this topic: (i) What mak es jointly satisfying fairness and robustness difficult?
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AI-assisted mammograms cut risk of developing aggressive breast cancer
People who are screened for breast cancer by AI-supported radiologists are less likely to develop aggressive cancers before their next screening round than those who are screened by radiologists alone, raising hopes that AI-assisted screening could save lives. "This is the first randomised controlled trial on the use of AI in mammography screening," says Kristina Lång at Lund University in Sweden. The AI-supported approach involves using the software - which has been trained on more than 200,000 mammography scans from 10 countries - to rank the likelihood of cancer being present in mammograms on a scale of 1 to 10, based on visual patterns in the scans. The scans receiving a score of 1 to 9 are then assessed by one experienced radiologist, while scans receiving a score of 10 - indicating cancer is most likely to be present - are assessed by two experienced radiologists. An earlier study found that this approach could detect 29 per cent more cancers than standard screening, where each mammogram is assessed by two radiologists, without increasing the rate of false detections - where a growth is flagged but follow-up tests reveal it isn't actually there or wouldn't go on to cause problems.
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Finger-prick diabetes blood test could be early warning for children
All UK children could be offered screening for type 1 diabetes using a simple finger-prick blood test, say researchers who have been running a large study. Currently, many young people go undiagnosed and risk developing a life-threatening complication called diabetic ketoacidosis that needs urgent hospital treatment. Identifying diabetes earlier could help avoid this and mean treatments to control problematic blood sugar levels can be given sooner. Some 17,000 children aged three to 13 have already been checked as part of the ELSA (Early Surveillance for Autoimmune diabetes) study, funded by diabetes charities. Imogen, who is 12 and from the West Midlands, is one of those found to have diabetes thanks to the screening.
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DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening
Virtual screening, which identifies potential drugs from vast compound databases to bind with a particular protein pocket, is a critical step in AI-assisted drug discovery. Traditional docking methods are highly time-consuming, and can only work with a restricted search library in real-life applications. Recent supervised learning approaches using scoring functions for binding-affinity prediction, although promising, have not yet surpassed docking methods due to their strong dependency on limited data with reliable binding-affinity labels. In this paper, we propose a novel contrastive learning framework, DrugCLIP, by reformulating virtual screening as a dense retrieval task and employing contrastive learning to align representations of binding protein pockets and molecules from a large quantity of pairwise data without explicit binding-affinity scores. We also introduce a biological-knowledge inspired data augmentation strategy to learn better protein-molecule representations. Extensive experiments show that DrugCLIP significantly outperforms traditional docking and supervised learning methods on diverse virtual screening benchmarks with highly reduced computation time, especially in zero-shot setting.
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Fine-Tuning ChemBERTa for Predicting Inhibitory Activity Against TDP1 Using Deep Learning
Predicting the inhibitory potency of small molecules against Tyrosyl-DNA Phosphodiesterase 1 (TDP1) -- a key target in overcoming cancer chemoresistance--remains a critical challenge in early drug discovery. We present a deep learning framework for the quantitative regression of pIC50 values from molecular Simplified Molecular Input Line Entry System (SMILES) strings using fine-tuned variants of ChemBERTa, a pre-trained chemical language model. Leveraging a large-scale consensus dataset of 177,092 compounds, we systematically evaluate two pre-training strategies--Masked Language Modeling (MLM) and Masked Token Regression (MTR)--under stratified data splits and sample weighting to address severe activity imbalance which only 2.1% are active. Our approach outperforms classical baselines Random Predictor in both regression accuracy and virtual screening utility, and has competitive performance compared to Random Forest, achieving high enrichment factor EF@1% 17.4 and precision Precision@1% 37.4 among top-ranked predictions. The resulting model, validated through rigorous ablation and hyperparameter studies, provides a robust, ready-to-deploy tool for prioritizing TDP1 inhibitors for experimental testing. By enabling accurate, 3D-structure-free pIC50 prediction directly from SMILES, this work demonstrates the transformative potential of chemical transformers in accelerating target-specific drug discovery.
Lattice-to-total thermal conductivity ratio: a phonon-glass electron-crystal descriptor for data-driven thermoelectric design
Sun, Yifan, Li, Zhi, Imamura, Tetsuya, Ohishi, Yuji, Wolverton, Chris, Kurosaki, Ken
Thermoelectrics (TEs) are promising candidates for energy harvesting with performance quantified by figure of merit, $ZT$. To accelerate the discovery of high-$ZT$ materials, efforts have focused on identifying compounds with low thermal conductivity $κ$. Using a curated dataset of 71,913 entries, we show that high-$ZT$ materials reside not only in the low-$κ$ regime but also cluster near a lattice-to-total thermal conductivity ratio ($κ_\mathrm{L}/κ$) of approximately 0.5, consistent with the phonon-glass electron-crystal design concept. Building on this insight, we construct a framework consisting of two machine learning models for the lattice and electronic components of thermal conductivity that jointly provide both $κ$ and $κ_\mathrm{L}/κ$ for screening and guiding the optimization of TE materials. Among 104,567 compounds screened, our models identify 2,522 ultralow-$κ$ candidates. Follow-up case studies demonstrate that this framework can reliably provide optimization strategies by suggesting new dopants and alloys that shift pristine materials toward the $κ_\mathrm{L}/κ$ approaching 0.5 regime. Ultimately, by integrating rapid screening with PGEC-guided optimization, our data-driven framework effectively bridges the critical gap between materials discovery and performance enhancement.
Passive Dementia Screening via Facial Temporal Micro-Dynamics Analysis of In-the-Wild Talking-Head Video
Cenacchi, Filippo, Cao, Longbing, McEwan, Mitchell, Richards, Deborah
We target passive dementia screening from short camera-facing talking head video, developing a facial temporal micro dynamics analysis for language free detection of early neuro cognitive change. This enables unscripted, in the wild video analysis at scale to capture natural facial behaviors, transferrable across devices, topics, and cultures without active intervention by clinicians or researchers during recording. Most existing resources prioritize speech or scripted interviews, limiting use outside clinics and coupling predictions to language and transcription. In contrast, we identify and analyze whether temporal facial kinematics, including blink dynamics, small mouth jaw motions, gaze variability, and subtle head adjustments, are sufficient for dementia screening without speech or text. By stabilizing facial signals, we convert these micro movements into interpretable facial microdynamic time series, smooth them, and summarize short windows into compact clip level statistics for screening. Each window is encoded by its activity mix (the relative share of motion across streams), thus the predictor analyzes the distribution of motion across streams rather than its magnitude, making per channel effects transparent. We also introduce YT DemTalk, a new dataset curated from publicly available, in the wild camera facing videos. It contains 300 clips (150 with self reported dementia, 150 controls) to test our model and offer a first benchmarking of the corpus. On YT DemTalk, ablations identify gaze lability and mouth/jaw dynamics as the most informative cues, and light weighted shallow classifiers could attain a dementia prediction performance of (AUROC) 0.953, 0.961 Average Precision (AP), 0.851 F1-score, and 0.857 accuracy.
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Explainable Cross-Disease Reasoning for Cardiovascular Risk Assessment from LDCT
Zhang, Yifei, Zhang, Jiashuo, Safari, Mojtaba, Yang, Xiaofeng, Zhao, Liang
Low-dose chest computed tomography (LDCT) inherently captures both pulmonary and cardiac structures, offering a unique opportunity for joint assessment of lung and cardiovascular health. However, most existing approaches treat these domains as independent tasks, overlooking their physiological interplay and shared imaging biomarkers. We propose an Explainable Cross-Disease Reasoning Framework that enables interpretable cardiopulmonary risk assessment from a single LDCT scan. The framework introduces an agentic reasoning process that emulates clinical diagnostic thinking-first perceiving pulmonary findings, then reasoning through established medical knowledge, and finally deriving a cardiovascular judgment with explanatory rationale. It integrates three synergistic components: a pulmonary perception module that summarizes lung abnormalities, a knowledge-guided reasoning module that infers their cardiovascular implications, and a cardiac representation module that encodes structural biomarkers. Their outputs are fused to produce a holistic cardiovascular risk prediction that is both accurate and physiologically grounded. Experiments on the NLST cohort demonstrate that the proposed framework achieves state-of-the-art performance for CVD screening and mortality prediction, outperforming single-disease and purely image-based baselines. Beyond quantitative gains, the framework provides human-verifiable reasoning that aligns with cardiological understanding, revealing coherent links between pulmonary abnormalities and cardiac stress mechanisms. Overall, this work establishes a unified and explainable paradigm for cardiovascular analysis from LDCT, bridging the gap between image-based prediction and mechanism-based medical interpretation.
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