Song Li

Song Li, Song Ke, Chenxing Yang et al.

Gonadotrophin-releasing hormone receptor (GnRH1R) is a promising therapeutic target for the treatment of uterine diseases. To date, several GnRH1R antagonists are available in clinical investigation without satisfying multiple property constraints. To fill this gap, we aim to develop a deep learning-based framework to facilitate the effective and efficient discovery of a new orally active small-molecule drug targeting GnRH1R with desirable properties. In the present work, a ligand-and-structure combined model, namely LS-MolGen, was firstly proposed for molecular generation by fully utilizing the information on the known active compounds and the structure of the target protein, which was demonstrated by its superior performance than ligand- or structure-based methods separately. Then, a in silico screening including activity prediction, ADMET evaluation, molecular docking and FEP calculation was conducted, where ~30,000 generated novel molecules were narrowed down to 8 for experimental synthesis and validation. In vitro and in vivo experiments showed that three of them exhibited potent inhibition activities (compound 5 IC50 = 0.856 nM, compound 6 IC50 = 0.901 nM, compound 7 IC50 = 2.54 nM) against GnRH1R, and compound 5 performed well in fundamental PK properties, such as half-life, oral bioavailability, and PPB, etc. We believed that the proposed ligand-and-structure combined molecular generative model and the whole computer-aided workflow can potentially be extended to similar tasks for de novo drug design or lead optimization.

Yuhong Zhang, Hengsheng Zhang, Zhengxue Cheng et al.

Realistic image restoration is a crucial task in computer vision, and diffusion-based models for image restoration have garnered significant attention due to their ability to produce realistic results. Restoration can be seen as a controllable generation conditioning on priors. However, due to the severity of image degradation, existing diffusion-based restoration methods cannot fully exploit priors from low-quality images and still have many challenges in perceptual quality, semantic fidelity, and structure accuracy. Based on the challenges, we introduce a novel image restoration method, SSP-IR. Our approach aims to fully exploit semantic and structure priors from low-quality images to guide the diffusion model in generating semantically faithful and structurally accurate natural restoration results. Specifically, we integrate the visual comprehension capabilities of Multimodal Large Language Models (explicit) and the visual representations of the original image (implicit) to acquire accurate semantic prior. To extract degradation-independent structure prior, we introduce a Processor with RGB and FFT constraints to extract structure prior from the low-quality images, guiding the diffusion model and preventing the generation of unreasonable artifacts. Lastly, we employ a multi-level attention mechanism to integrate the acquired semantic and structure priors. The qualitative and quantitative results demonstrate that our method outperforms other state-of-the-art methods overall on both synthetic and real-world datasets. Our project page is https://zyhrainbow.github.io/projects/SSP-IR.

Xinning Chai, Yao Zhang, Yuxuan Zhang et al.

Convolutional neural networks (CNNs) have been widely used in efficient image super-resolution. However, for CNN-based methods, performance gains often require deeper networks and larger feature maps, which increase complexity and inference costs. Inspired by LoRA's success in fine-tuning large language models, we explore its application to lightweight models and propose Distillation-Supervised Convolutional Low-Rank Adaptation (DSCLoRA), which improves model performance without increasing architectural complexity or inference costs. Specifically, we integrate ConvLoRA into the efficient SR network SPAN by replacing the SPAB module with the proposed SConvLB module and incorporating ConvLoRA layers into both the pixel shuffle block and its preceding convolutional layer. DSCLoRA leverages low-rank decomposition for parameter updates and employs a spatial feature affinity-based knowledge distillation strategy to transfer second-order statistical information from teacher models (pre-trained SPAN) to student models (ours). This method preserves the core knowledge of lightweight models and facilitates optimal solution discovery under certain conditions. Experiments on benchmark datasets show that DSCLoRA improves PSNR and SSIM over SPAN while maintaining its efficiency and competitive image quality. Notably, DSCLoRA ranked first in the Overall Performance Track of the NTIRE 2025 Efficient Super-Resolution Challenge. Our code and models are made publicly available at https://github.com/Yaozzz666/DSCF-SR.