Xiaolin Li

Yixuan Yang, Xingyu Fang, Zhaowen Cheng et al.

Molecular conformation generation plays key roles in computational drug design. Recently developed deep learning methods, particularly diffusion models have reached competitive performance over traditional cheminformatical approaches. However, these methods are often time-consuming or require extra support from traditional methods. We propose EquiBoost, a boosting model that stacks several equivariant graph transformers as weak learners, to iteratively refine 3D conformations of molecules. Without relying on diffusion techniques, EquiBoost balances accuracy and efficiency more effectively than diffusion-based methods. Notably, compared to the previous state-of-the-art diffusion method, EquiBoost improves generation quality and preserves diversity, achieving considerably better precision of Average Minimum RMSD (AMR) on the GEOM datasets. This work rejuvenates boosting and sheds light on its potential to be a robust alternative to diffusion models in certain scenarios.

Fengda Zhang, Kun Kuang, Zhaoyang You et al.

To leverage enormous unlabeled data on distributed edge devices, we formulate a new problem in federated learning called Federated Unsupervised Representation Learning (FURL) to learn a common representation model without supervision while preserving data privacy. FURL poses two new challenges: (1) data distribution shift (Non-IID distribution) among clients would make local models focus on different categories, leading to the inconsistency of representation spaces. (2) without the unified information among clients in FURL, the representations across clients would be misaligned. To address these challenges, we propose Federated Constrastive Averaging with dictionary and alignment (FedCA) algorithm. FedCA is composed of two key modules: (1) dictionary module to aggregate the representations of samples from each client and share with all clients for consistency of representation space and (2) alignment module to align the representation of each client on a base model trained on a public data. We adopt the contrastive loss for local model training. Through extensive experiments with three evaluation protocols in IID and Non-IID settings, we demonstrate that FedCA outperforms all baselines with significant margins.