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Kaihui Cheng

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AAAI Conference 2025 Conference Paper

4D Diffusion for Dynamic Protein Structure Prediction with Reference and Motion Guidance

Kaihui Cheng
Ce Liu
Qingkun Su
Jun Wang
Liwei Zhang
Yining Tang
Yao Yao
Siyu Zhu

Protein structure prediction is pivotal for understanding the structure-function relationship of proteins, advancing biological research, and facilitating pharmaceutical development and experimental design. While deep learning methods and the expanded availability of experimental 3D protein structures have accelerated structure prediction, the dynamic nature of protein structures has received limited attention. This study introduces an innovative 4D diffusion model incorporating molecular dynamics (MD) simulation data to learn dynamic protein structures. Our approach is distinguished by the following components: (1) a unified diffusion model capable of generating dynamic protein structures, including both the backbone and side chains, utilizing atomic grouping and side-chain dihedral angle predictions; (2) a reference network that enhances structural consistency by integrating the latent embeddings of the initial 3D protein structures; and (3) a motion alignment module aimed at improving temporal structural coherence across multiple time steps. To our knowledge, this is the first diffusion-based model aimed at predicting protein trajectories across multiple time steps simultaneously. Validation on benchmark datasets demonstrates that our model exhibits high accuracy in predicting dynamic 3D structures of proteins containing up to 256 amino acids over 32 time steps, effectively capturing both local flexibility in stable states and significant conformational changes.

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ICLR Conference 2025 Conference Paper

Hallo2: Long-Duration and High-Resolution Audio-Driven Portrait Image Animation

Jiahao Cui 0003
Hui Li
Yao Yao 0008
Hao Zhu 0004
Hanlin Shang
Kaihui Cheng
Hang Zhou 0009
Siyu Zhu 0001

Recent advances in latent diffusion-based generative models for portrait image animation, such as Hallo, have achieved impressive results in short-duration video synthesis. In this paper, we present updates to Hallo, introducing several design enhancements to extend its capabilities.First, we extend the method to produce long-duration videos. To address substantial challenges such as appearance drift and temporal artifacts, we investigate augmentation strategies within the image space of conditional motion frames. Specifically, we introduce a patch-drop technique augmented with Gaussian noise to enhance visual consistency and temporal coherence over long duration.Second, we achieve 4K resolution portrait video generation. To accomplish this, we implement vector quantization of latent codes and apply temporal alignment techniques to maintain coherence across the temporal dimension. By integrating a high-quality decoder, we realize visual synthesis at 4K resolution.Third, we incorporate adjustable semantic textual labels for portrait expressions as conditional inputs. This extends beyond traditional audio cues to improve controllability and increase the diversity of the generated content. To the best of our knowledge, Hallo2, proposed in this paper, is the first method to achieve 4K resolution and generate hour-long, audio-driven portrait image animations enhanced with textual prompts. We have conducted extensive experiments to evaluate our method on publicly available datasets, including HDTF, CelebV, and our introduced ''Wild'' dataset. The experimental results demonstrate that our approach achieves state-of-the-art performance in long-duration portrait video animation, successfully generating rich and controllable content at 4K resolution for duration extending up to tens of minutes.

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