Weilong Chen

Weilong Chen, Bojun Zhao, Jan Eckwert et al.

Sampling equilibrium molecular configurations from the Boltzmann distribution is a longstanding challenge. Boltzmann Generators (BGs) address this by combining exact-likelihood generative models with importance sampling, but their practical scalability is limited. Meanwhile, coarse-grained surrogates enable the modeling of larger systems by reducing effective dimensionality, yet often lack the reweighting process required to ensure asymptotically correct statistics. In this work, we propose Coarse-Grained Boltzmann Generators (CG-BGs), a principled framework that unifies scalable reduced-order modeling with the exactness of importance sampling. CG-BGs act in a coarse-grained coordinate space, using a learned potential of mean force (PMF) to reweight samples generated by a flow-based model. Crucially, we show that this PMF can be efficiently learned from rapidly converged data via force matching. Our results demonstrate that CG-BGs faithfully capture complex interactions mediated by explicit solvent within highly reduced representations, establishing a scalable pathway for the unbiased sampling of larger molecular systems.

Junjie Chen, Weilong Chen, Yifan Zuo et al.

Category-agnostic pose estimation aims to locate keypoints on query images according to a few annotated support images for arbitrary novel classes. Existing methods generally extract support features via heatmap pooling, and obtain interacted features from support and query via cross-attention. Hence, these works neglect to mine fine-grained and structure-aware (FGSA) features from both support and query images, which are crucial for pixel-level keypoint localization. To this end, we propose a novel yet concise framework, which recurrently mines FGSA features from both support and query images. Specifically, we design a FGSA mining module based on deformable attention mechanism. On the one hand, we mine fine-grained features by applying deformable attention head over multi-scale feature maps. On the other hand, we mine structure-aware features by offsetting the reference points of keypoints to their linked keypoints. By means of above module, we recurrently mine FGSA features from support and query images, and thus obtain better support features and query estimations. In addition, we propose to use mixup keypoints to pad various classes to a unified keypoint number, which could provide richer supervision than the zero padding used in existing works. We conduct extensive experiments and in-depth studies on large-scale MP-100 dataset, and outperform SOTA method dramatically (+3.2\%PCK@0.05). Code is avaiable at https://github.com/chenbys/FMMP.

Chenghao Huang, Weilong Chen, Yuxi Chen et al.

In federated learning (FL), model aggregation has been widely adopted for data privacy. In recent years, assigning different weights to local models has been used to alleviate the FL performance degradation caused by differences between local datasets. However, when various defects make the FL process unreliable, most existing FL approaches expose weak robustness. In this paper, we propose the DEfect-AwaRe federated soft actor-critic (DearFSAC) to dynamically assign weights to local models to improve the robustness of FL. The deep reinforcement learning algorithm soft actor-critic is adopted for near-optimal performance and stable convergence. Besides, an auto-encoder is trained to output low-dimensional embedding vectors that are further utilized to evaluate model quality. In the experiments, DearFSAC outperforms three existing approaches on four datasets for both independent and identically distributed (IID) and non-IID settings under defective scenarios.