ChemBOMAS: Accelerated BO in Chemistry with LLM-Enhanced Multi-Agent System

The efficiency of Bayesian optimization (BO) in chemistry is often hindered by sparse experimental data and complex reaction mechanisms. To overcome these limitations, we introduce ChemBOMAS, a new framework named LLM-Enhanced Multi-Agent System for accelerating BO in chemistry. ChemBOMAS's optimization process is enhanced by LLMs and synergistically employs two strategies: knowledge-driven coarse-grained optimization and data-driven fine-grained optimization. First, in the knowledge-driven coarse-grained optimization stage, LLMs intelligently decompose the vast search space by reasoning over existing chemical knowledge to identify promising candidate regions. Subsequently, in the data-driven fine-grained optimization stage, LLMs enhance the BO process within these candidate regions by generating pseudo-data points, thereby improving data utilization efficiency and accelerating convergence. Benchmark evaluations** further confirm that ChemBOMAS significantly enhances optimization effectiveness and efficiency compared to various BO algorithms. Importantly, the practical utility of ChemBOMAS was validated through wet-lab experiments conducted under pharmaceutical industry protocols, targeting conditional optimization for a previously unreported and challenging chemical reaction. In the wet experiment, ChemBOMAS achieved an optimal objective value of 96%. This was substantially higher than the 15% achieved by domain experts. This real-world success, together with strong performance on benchmark evaluations, highlights ChemBOMAS as a powerful tool to accelerate chemical discovery.

Auto DragGAN: Editing the Generative Image Manifold in an Autoregressive Manner

Pixel-level fine-grained image editing remains an open challenge. Previous works fail to achieve an ideal trade-off between control granularity and inference speed. They either fail to achieve pixel-level fine-grained control, or their inference speed requires optimization. To address this, this paper for the first time employs a regression-based network to learn the variation patterns of StyleGAN latent codes during the image dragging process. This method enables pixel-level precision in dragging editing with little time cost. Users can specify handle points and their corresponding target points on any GAN-generated images, and our method will move each handle point to its corresponding target point. Through experimental analysis, we discover that a short movement distance from handle points to target points yields a high-fidelity edited image, as the model only needs to predict the movement of a small portion of pixels. To achieve this, we decompose the entire movement process into multiple sub-processes. Specifically, we develop a transformer encoder-decoder based network named 'Latent Predictor' to predict the latent code motion trajectories from handle points to target points in an autoregressive manner. Moreover, to enhance the prediction stability, we introduce a component named 'Latent Regularizer', aimed at constraining the latent code motion within the distribution of natural images. Extensive experiments demonstrate that our method achieves state-of-the-art (SOTA) inference speed and image editing performance at the pixel-level granularity.

PFDM: Parser-Free Virtual Try-on via Diffusion Model

Virtual try-on can significantly improve the garment shopping experiences in both online and in-store scenarios, attracting broad interest in computer vision. However, to achieve high-fidelity try-on performance, most state-of-the-art methods still rely on accurate segmentation masks, which are often produced by near-perfect parsers or manual labeling. To overcome the bottleneck, we propose a parser-free virtual try-on method based on the diffusion model (PFDM). Given two images, PFDM can "wear" garments on the target person seamlessly by implicitly warping without any other information. To learn the model effectively, we synthesize many pseudo-images and construct sample pairs by wearing various garments on persons. Supervised by the large-scale expanded dataset, we fuse the person and garment features using a proposed Garment Fusion Attention (GFA) mechanism. Experiments demonstrate that our proposed PFDM can successfully handle complex cases, synthesize high-fidelity images, and outperform both state-of-the-art parser-free and parser-based models.