J. L. Zhang

Dejun Hu, Zhiming Li, Jia-Rui Shen et al.

Machine learning is profoundly reshaping molecular and materials modeling; however, given the vast scale of chemical space (10^30-10^60), it remains an open scientific question whether models can achieve convergent learning across this space. We introduce a Dual-Axis Representation-Complete Convergent Learning (RCCL) strategy, enabled by a molecular representation that integrates graph convolutional network (GCN) encoding of local valence environments, grounded in modern valence bond theory, together with no-bridge graph (NBG) encoding of ring/cage topologies, providing a quantitative measure of chemical-space coverage. This framework formalizes representation completeness, establishing a principled basis for constructing datasets that support convergent learning for large models. Guided by this RCCL framework, we develop the FD25 dataset, systematically covering 13,302 local valence units and 165,726 ring/cage topologies, achieving near-complete combinatorial coverage of organic molecules with H/C/N/O/F elements. Graph neural networks trained on FD25 exhibit representation-complete convergent learning and strong out-of-distribution generalization, with an overall prediction error of approximately 1.0 kcal/mol MAE across external benchmarks. Our results establish a quantitative link between molecular representation, structural completeness, and model generalization, providing a foundation for interpretable, transferable, and data-efficient molecular intelligence.

Ruichen Wang, Junliang Zhang, Qingsong Xie et al.

Recently, diffusion models have exhibited superior performance in the area of image inpainting. Inpainting methods based on diffusion models can usually generate realistic, high-quality image content for masked areas. However, due to the limitations of diffusion models, existing methods typically encounter problems in terms of semantic consistency between images and text, and the editing habits of users. To address these issues, we present PainterNet, a plugin that can be flexibly embedded into various diffusion models. To generate image content in the masked areas that highly aligns with the user input prompt, we proposed local prompt input, Attention Control Points (ACP), and Actual-Token Attention Loss (ATAL) to enhance the model's focus on local areas. Additionally, we redesigned the MASK generation algorithm in training and testing dataset to simulate the user's habit of applying MASK, and introduced a customized new training dataset, PainterData, and a benchmark dataset, PainterBench. Our extensive experimental analysis exhibits that PainterNet surpasses existing state-of-the-art models in key metrics including image quality and global/local text consistency.