Bin Deng

Yabin Zhang, Bin Deng, Ruihuang Li et al. · stanford

It is well-known that the performance of well-trained deep neural networks may degrade significantly when they are applied to data with even slightly shifted distributions. Recent studies have shown that introducing certain perturbation on feature statistics (\eg, mean and standard deviation) during training can enhance the cross-domain generalization ability. Existing methods typically conduct such perturbation by utilizing the feature statistics within a mini-batch, limiting their representation capability. Inspired by the domain generalization objective, we introduce a novel Adversarial Style Augmentation (ASA) method, which explores broader style spaces by generating more effective statistics perturbation via adversarial training. Specifically, we first search for the most sensitive direction and intensity for statistics perturbation by maximizing the task loss. By updating the model against the adversarial statistics perturbation during training, we allow the model to explore the worst-case domain and hence improve its generalization performance. To facilitate the application of ASA, we design a simple yet effective module, namely AdvStyle, which instantiates the ASA method in a plug-and-play manner. We justify the efficacy of AdvStyle on tasks of cross-domain classification and instance retrieval. It achieves higher mean accuracy and lower performance fluctuation. Especially, our method significantly outperforms its competitors on the PACS dataset under the single source generalization setting, \eg, boosting the classification accuracy from 61.2\% to 67.1\% with a ResNet50 backbone. Our code will be available at \url{https://github.com/YBZh/AdvStyle}.

Bin Deng, Kui Jia

Learning invariant (causal) features for out-of-distribution (OOD) generalization has attracted extensive attention recently, and among the proposals invariant risk minimization (IRM) is a notable solution. In spite of its theoretical promise for linear regression, the challenges of using IRM in linear classification problems remain. By introducing the information bottleneck (IB) principle into the learning of IRM, IB-IRM approach has demonstrated its power to solve these challenges. In this paper, we further improve IB-IRM from two aspects. First, we show that the key assumption of support overlap of invariant features used in IB-IRM is strong for the guarantee of OOD generalization and it is still possible to achieve the optimal solution without this assumption. Second, we illustrate two failure modes that IB-IRM (and IRM) could fail for learning the invariant features, and to address such failures, we propose a \textit{Counterfactual Supervision-based Information Bottleneck (CSIB)} learning algorithm that provably recovers the invariant features. By requiring counterfactual inference, CSIB works even when accessing data from a single environment. Empirical experiments on several datasets verify our theoretical results.

Boshen Zeng, Sian Chen, Xinxin Liu et al.

Advancements in lithium battery technology heavily rely on the design and engineering of electrolytes. However, current schemes for molecular design and recipe optimization of electrolytes lack an effective computational-experimental closed loop and often fall short in accurately predicting diverse electrolyte formulation properties. In this work, we introduce Uni-ELF, a novel multi-level representation learning framework to advance electrolyte design. Our approach involves two-stage pretraining: reconstructing three-dimensional molecular structures at the molecular level using the Uni-Mol model, and predicting statistical structural properties (e.g., radial distribution functions) from molecular dynamics simulations at the mixture level. Through this comprehensive pretraining, Uni-ELF is able to capture intricate molecular and mixture-level information, which significantly enhances its predictive capability. As a result, Uni-ELF substantially outperforms state-of-the-art methods in predicting both molecular properties (e.g., melting point, boiling point, synthesizability) and formulation properties (e.g., conductivity, Coulombic efficiency). Moreover, Uni-ELF can be seamlessly integrated into an automatic experimental design workflow. We believe this innovative framework will pave the way for automated AI-based electrolyte design and engineering.

Bin Deng, Kui Jia

Foundation models (e.g., CLIP or DINOv2) have shown their impressive learning and transfer capabilities in a wide range of visual tasks, by training on a large corpus of data and adapting to specific downstream tasks. It is, however, interesting that foundation models have not been fully explored for universal domain adaptation (UniDA), which is to learn models using labeled data in a source domain and unlabeled data in a target one, such that the learned models can successfully adapt to the target data. In this paper, we make comprehensive empirical studies of state-of-the-art UniDA methods using foundation models. We first observe that, unlike fine-tuning from ImageNet pre-trained models, as previous methods do, fine-tuning from foundation models yields significantly poorer results, sometimes even worse than training from scratch. While freezing the backbones, we demonstrate that although the foundation models greatly improve the performance of the baseline method that trains the models on the source data alone, existing UniDA methods generally fail to improve over the baseline. This suggests that new research efforts are very necessary for UniDA using foundation models. Based on these findings, we introduce \textit{CLIP distillation}, a parameter-free method specifically designed to distill target knowledge from CLIP models. The core of our \textit{CLIP distillation} lies in a self-calibration technique for automatic temperature scaling, a feature that significantly enhances the baseline's out-class detection capability. Although simple, our method outperforms previous approaches in most benchmark tasks, excelling in evaluation metrics including H-score/H$^3$-score and the newly proposed universal classification rate (UCR) metric. We hope that our investigation and the proposed simple framework can serve as a strong baseline to facilitate future studies in this field.