Xun Chen

Wengong Jin, Siranush Sarkizova, Xun Chen et al.

Protein-ligand binding prediction is a fundamental problem in AI-driven drug discovery. Prior work focused on supervised learning methods using a large set of binding affinity data for small molecules, but it is hard to apply the same strategy to other drug classes like antibodies as labelled data is limited. In this paper, we explore unsupervised approaches and reformulate binding energy prediction as a generative modeling task. Specifically, we train an energy-based model on a set of unlabelled protein-ligand complexes using SE(3) denoising score matching and interpret its log-likelihood as binding affinity. Our key contribution is a new equivariant rotation prediction network called Neural Euler's Rotation Equations (NERE) for SE(3) score matching. It predicts a rotation by modeling the force and torque between protein and ligand atoms, where the force is defined as the gradient of an energy function with respect to atom coordinates. We evaluate NERE on protein-ligand and antibody-antigen binding affinity prediction benchmarks. Our model outperforms all unsupervised baselines (physics-based and statistical potentials) and matches supervised learning methods in the antibody case.

Jingyang Jia, Kai Shu, Gang Yang et al.

Continuous emotional image generation (C-EICG) is emerging rapidly due to its ability to produce images aligned with both user descriptions and continuous emotional values. However, existing approaches lack emotional feedback from generated images, limiting the control of emotional continuity. Additionally, their simple alignment between emotions and naively generated texts fails to adaptively adjust emotional prompts according to image content, leading to insufficient emotional fidelity. To address these concerns, we propose a novel generation-understanding-feedback reinforcement paradigm (EmoFeedback$^2$) for C-EICG, which exploits the reasoning capability of the fine-tuned large vision-language model (LVLM) to provide reward and textual feedback for generating high-quality images with continuous emotions. Specifically, we introduce an emotion-aware reward feedback strategy, where the LVLM evaluates the emotional values of generated images and computes the reward against target emotions, guiding the reinforcement fine-tuning of the generative model and enhancing the emotional continuity of images. Furthermore, we design a self-promotion textual feedback framework, in which the LVLM iteratively analyzes the emotional content of generated images and adaptively produces refinement suggestions for the next-round prompt, improving the emotional fidelity with fine-grained content. Extensive experimental results demonstrate that our approach effectively generates high-quality images with the desired emotions, outperforming existing state-of-the-art methods in our custom dataset. The code and dataset will be released soon.