Jian Wang

Congzhou M. Sha, Jian Wang, Nikolay V. Dokholyan

Molecular dynamics is the primary computational method by which modern structural biology explores macromolecule structure and function. Boltzmann generators have been proposed as an alternative to molecular dynamics, by replacing the integration of molecular systems over time with the training of generative neural networks. This neural network approach to MD samples rare events at a higher rate than traditional MD, however critical gaps in the theory and computational feasibility of Boltzmann generators significantly reduce their usability. Here, we develop a mathematical foundation to overcome these barriers; we demonstrate that the Boltzmann generator approach is sufficiently rapid to replace traditional MD for complex macromolecules, such as proteins in specific applications, and we provide a comprehensive toolkit for the exploration of molecular energy landscapes with neural networks.

Jusheng Zhang, Yijia Fan, Wenjun Lin et al.

We propose GAM-Agent, a game-theoretic multi-agent framework for enhancing vision-language reasoning. Unlike prior single-agent or monolithic models, GAM-Agent formulates the reasoning process as a non-zero-sum game between base agents--each specializing in visual perception subtasks--and a critical agent that verifies logic consistency and factual correctness. Agents communicate via structured claims, evidence, and uncertainty estimates. The framework introduces an uncertainty-aware controller to dynamically adjust agent collaboration, triggering multi-round debates when disagreement or ambiguity is detected. This process yields more robust and interpretable predictions. Experiments on four challenging benchmarks--MMMU, MMBench, MVBench, and V*Bench--demonstrate that GAM-Agent significantly improves performance across various VLM backbones. Notably, GAM-Agent boosts the accuracy of small-to-mid scale models (e.g., Qwen2.5-VL-7B, InternVL3-14B) by 5--6\%, and still enhances strong models like GPT-4o by up to 2--3\%. Our approach is modular, scalable, and generalizable, offering a path toward reliable and explainable multi-agent multimodal reasoning.

Shuangchi He, Zehui Lin, Xin Yang et al.

Standard plane recognition plays an important role in prenatal ultrasound (US) screening. Automatically recognizing the standard plane along with the corresponding anatomical structures in US image can not only facilitate US image interpretation but also improve diagnostic efficiency. In this study, we build a novel multi-label learning (MLL) scheme to identify multiple standard planes and corresponding anatomical structures of fetus simultaneously. Our contribution is three-fold. First, we represent the class correlation by word embeddings to capture the fine-grained semantic and latent statistical concurrency. Second, we equip the MLL with a graph convolutional network to explore the inner and outer relationship among categories. Third, we propose a novel cluster relabel-based contrastive learning algorithm to encourage the divergence among ambiguous classes. Extensive validation was performed on our large in-house dataset. Our approach reports the highest accuracy as 90.25% for standard planes labeling, 85.59% for planes and structures labeling and mAP as 94.63%. The proposed MLL scheme provides a novel perspective for standard plane recognition and can be easily extended to other medical image classification tasks.

Junde Li, Mahabubul Alam, Congzhou M Sha et al.

Traditional drug discovery pipeline takes several years and cost billions of dollars. Deep generative and predictive models are widely adopted to assist in drug development. Classical machines cannot efficiently produce atypical patterns of quantum computers which might improve the training quality of learning tasks. We propose a suite of quantum machine learning techniques e.g., generative adversarial network (GAN), convolutional neural network (CNN) and variational auto-encoder (VAE) to generate small drug molecules, classify binding pockets in proteins, and generate large drug molecules, respectively.