Related papers: Soft causal learning for generalized molecule prop…

Invariant learning methods, aimed at identifying a consistent predictor across multiple environments, are gaining prominence in out-of-distribution (OOD) generalization. Yet, when environments aren't inherent in the data, practitioners must…

Neural networks trained with SGD were recently shown to rely preferentially on linearly-predictive features and can ignore complex, equally-predictive ones. This simplicity bias can explain their lack of robustness out of distribution…

Causal representation learning aims to recover the latent causal variables and their causal relations, typically represented by directed acyclic graphs (DAGs), from low-level observations such as image pixels. A prevailing line of research…

Endowing robots with human-like physical reasoning abilities remains challenging. We argue that existing methods often disregard spatio-temporal relations and by using Graph Neural Networks (GNNs) that incorporate a relational inductive…

Deep learning has been demonstrated with tremendous success in recent years. Despite so, its performance in practice often degenerates drastically when encountering out-of-distribution (OoD) data, i.e. training and test data are sampled…

For learning graph representations, not all detailed structures within a graph are relevant to the given graph tasks. Task-relevant structures can be $localized$ or $sparse$ which are only involved in subgraphs or characterized by the…

Graph neural networks (GNNs) have exhibited remarkable performance under the assumption that test data comes from the same distribution of training data. However, in real-world scenarios, this assumption may not always be valid.…

Deep neural networks (DNNs), while increasingly deployed in many applications, struggle with robustness against anomalous and out-of-distribution (OOD) data. Current OOD benchmarks often oversimplify, focusing on single-object tasks and not…

Diffusion models have become a new SOTA generative modeling method in various fields, for which there are multiple survey works that provide an overall survey. With the number of articles on diffusion models increasing exponentially in the…

Recent advances in machine learning for molecules exhibit great potential for facilitating drug discovery from in silico predictions. Most models for molecule generation rely on the decomposition of molecules into frequently occurring…

Graph Neural Networks (GNNs) have emerged as powerful representation learning tools for capturing complex dependencies within diverse graph-structured data. Despite their success in a wide range of graph mining tasks, GNNs have raised…

Molecular representation learning is vital for various downstream applications, including the analysis and prediction of molecular properties and side effects. While Graph Neural Networks (GNNs) have been a popular framework for modeling…

Out-of-distribution (OOD) generalization remains a central challenge in deploying deep learning models to real-world scenarios, particularly in domains such as biomedical images, where distribution shifts are both subtle and pervasive.…

Many open problems in machine learning are intrinsically related to causality, however, the use of causal analysis in machine learning is still in its early stage. Within a general reinforcement learning setting, we consider the problem of…

The quest for accurate prediction of drug molecule properties poses a fundamental challenge in the realm of Artificial Intelligence Drug Discovery (AIDD). An effective representation of drug molecules emerges as a pivotal component in this…

Living in a complex world like ours makes it unacceptable that a practical implementation of a machine learning system assumes a closed world. Therefore, it is necessary for such a learning-based system in a real world environment, to be…

Intrinsic interpretability of graph neural networks (GNNs) is to find a small subset of the input graph's features -- rationale -- which guides the model prediction. Unfortunately, the leading rationalization models often rely on data…

In the past decades, machine learning with Empirical Risk Minimization (ERM) has demonstrated great capability in learning and exploiting the statistical patterns from data, or even surpassing humans. Despite the success, ERM avoids the…

Graph Neural Networks (GNNs) perform effectively when training and testing graphs are drawn from the same distribution, but struggle to generalize well in the face of distribution shifts. To address this issue, existing mainstreaming graph…

Large-scale "pre-train and prompt learning" paradigms have demonstrated remarkable adaptability, enabling broad applications across diverse domains such as question answering, image recognition, and multimodal retrieval. This approach fully…