Xin Hong

Yuyan Ni, Shikun Feng, Xin Hong et al.

Deep learning methods have been considered promising for accelerating molecular screening in drug discovery and material design. Due to the limited availability of labelled data, various self-supervised molecular pre-training methods have been presented. While many existing methods utilize common pre-training tasks in computer vision (CV) and natural language processing (NLP), they often overlook the fundamental physical principles governing molecules. In contrast, applying denoising in pre-training can be interpreted as an equivalent force learning, but the limited noise distribution introduces bias into the molecular distribution. To address this issue, we introduce a molecular pre-training framework called fractional denoising (Frad), which decouples noise design from the constraints imposed by force learning equivalence. In this way, the noise becomes customizable, allowing for incorporating chemical priors to significantly improve molecular distribution modeling. Experiments demonstrate that our framework consistently outperforms existing methods, establishing state-of-the-art results across force prediction, quantum chemical properties, and binding affinity tasks. The refined noise design enhances force accuracy and sampling coverage, which contribute to the creation of physically consistent molecular representations, ultimately leading to superior predictive performance.

Xin Hong, Kaifeng Huang

Alzheimer's disease is a debilitating disorder marked by a decline in cognitive function. Timely identification of the disease is essential for the development of personalized treatment strategies that aim to mitigate its progression. The application of generated images for the prediction of Alzheimer's disease poses challenges, particularly in accurately representing the disease's characteristics when input sequences are captured at irregular time intervals. This study presents an innovative methodology for sequential image generation, guided by quantitative metrics, to maintain the essential features indicative of disease progression. Furthermore, an age-scaling factor is integrated into the process to produce age-specific MRI images, facilitating the prediction of advanced stages of the disease. The results obtained from the ablation study suggest that the inclusion of quantitative metrics significantly improves the accuracy of MRI image synthesis. Furthermore, the application of age-scaled pixel loss contributed to the enhanced iterative generation of MRI images. In terms of long-term disease prognosis, the Structural Similarity Index reached a peak value of 0.882, indicating a substantial degree of similarity in the synthesized images.

Xin Hong, Ying Shi, Yinhao Li et al.

The uncertainty of clinical examinations frequently leads to irregular observation intervals in longitudinal imaging data, posing challenges for modeling disease progression.Most existing imaging-based disease prediction models operate in Euclidean space, which assumes a flat representation of data and fails to fully capture the intrinsic continuity and nonlinear geometric structure of irregularly sampled longitudinal images. To address the challenge of modeling Alzheimers disease (AD) progression from irregularly sampled longitudinal structural Magnetic Resonance Imaging (sMRI) data, we propose a Riemannian manifold mapping, a Time-aware manifold Neural ordinary differential equation, and an Attention-based riemannian Gated recurrent unit (R-TNAG) framework. Our approach first projects features extracted from high-dimensional sMRI into a manifold space to preserve the intrinsic geometry of disease progression. On this representation, a time-aware Neural Ordinary Differential Equation (TNODE) models the continuous evolution of latent states between observations, while an Attention-based Riemannian Gated Recurrent Unit (ARGRU) adaptively integrates historical and current information to handle irregular intervals. This joint design improves temporal consistency and yields robust AD trajectory prediction under irregular sampling.Experimental results demonstrate that the proposed method consistently outperforms state-of-the-art models in both disease status prediction and cognitive score regression. Ablation studies verify the contributions of each module, highlighting their complementary roles in enhancing predictive accuracy. Moreover, the model exhibits stable performance across varying sequence lengths and missing data rates, indicating strong temporal generalizability. Cross-dataset validation further confirms its robustness and applicability in diverse clinical settings.