Qian Yang

Jianping Zhao, Qiong Zhou, Tian Wang et al.

MolProphecy is a human-in-the-loop (HITL) multi-modal framework designed to integrate chemists' domain knowledge into molecular property prediction models. While molecular pre-trained models have enabled significant gains in predictive accuracy, they often fail to capture the tacit, interpretive reasoning central to expert-driven molecular design. To address this, MolProphecy employs ChatGPT as a virtual chemist to simulate expert-level reasoning and decision-making. The generated chemist knowledge is embedded by the large language model (LLM) as a dedicated knowledge representation and then fused with graph-based molecular features through a gated cross-attention mechanism, enabling joint reasoning over human-derived and structural features. Evaluated on four benchmark datasets (FreeSolv, BACE, SIDER, and ClinTox), MolProphecy outperforms state-of-the-art (SOTA) models, achieving a 15.0 percent reduction in RMSE on FreeSolv and a 5.39 percent improvement in AUROC on BACE. Analysis reveals that chemist knowledge and structural features provide complementary contributions, improving both accuracy and interpretability. MolProphecy offers a practical and generalizable approach for collaborative drug discovery, with the flexibility to incorporate real chemist input in place of the current simulated proxy--without the need for model retraining. The implementation is publicly available at https://github.com/zhangruochi/MolProphecy.

Soumyashree Sahoo, Chinmaey Shende, Md. Zakir Hossain et al.

Currently, depression treatment relies on closely monitoring patients response to treatment and adjusting the treatment as needed. Using self-reported or physician-administrated questionnaires to monitor treatment response is, however, burdensome, costly and suffers from recall bias. In this paper, we explore using location sensory data collected passively on smartphones to predict treatment outcome. To address heterogeneous data collection on Android and iOS phones, the two predominant smartphone platforms, we explore using domain adaptation techniques to map their data to a common feature space, and then use the data jointly to train machine learning models. Our results show that this domain adaptation approach can lead to significantly better prediction than that with no domain adaptation. In addition, our results show that using location features and baseline self-reported questionnaire score can lead to F1 score up to 0.67, comparable to that obtained using periodic self-reported questionnaires, indicating that using location data is a promising direction for predicting depression treatment outcome.

Yushuo Niu, Tianyu Li, Yuanyuan Zhu et al.

Transforming in-situ transmission electron microscopy (TEM) imaging into a tool for spatially-resolved operando characterization of solid-state reactions requires automated, high-precision semantic segmentation of dynamically evolving features. However, traditional deep learning methods for semantic segmentation often encounter limitations due to the scarcity of labeled data, visually ambiguous features of interest, and small-object scenarios. To tackle these challenges, we introduce MultiTaskDeltaNet (MTDN), a novel deep learning architecture that creatively reconceptualizes the segmentation task as a change detection problem. By implementing a unique Siamese network with a U-Net backbone and using paired images to capture feature changes, MTDN effectively utilizes minimal data to produce high-quality segmentations. Furthermore, MTDN utilizes a multi-task learning strategy to leverage correlations between physical features of interest. In an evaluation using data from in-situ environmental TEM (ETEM) videos of filamentous carbon gasification, MTDN demonstrated a significant advantage over conventional segmentation models, particularly in accurately delineating fine structural features. Notably, MTDN achieved a 10.22% performance improvement over conventional segmentation models in predicting small and visually ambiguous physical features. This work bridges several key gaps between deep learning and practical TEM image analysis, advancing automated characterization of nanomaterials in complex experimental settings.