Concept-wise Fine-tuning Matters in Preventing Negative Transfer

A multitude of prevalent pre-trained models mark a major milestone in the development of artificial intelligence, while fine-tuning has been a common practice that enables pretrained models to figure prominently in a wide array of target datasets. Our empirical results reveal that off-the-shelf finetuning techniques are far from adequate to mitigate negative transfer caused by two types of underperforming features in a pre-trained model, including rare features and spuriously correlated features. Rooted in structural causal models of predictions after fine-tuning, we propose a Concept-wise fine-tuning (Concept-Tuning) approach which refines feature representations in the level of patches with each patch encoding a concept. Concept-Tuning minimizes the negative impacts of rare features and spuriously correlated features by (1) maximizing the mutual information between examples in the same category with regard to a slice of rare features (a patch) and (2) applying front-door adjustment via attention neural networks in channels and feature slices (patches). The proposed Concept-Tuning consistently and significantly (by up to 4.76%) improves prior state-of-the-art fine-tuning methods on eleven datasets, diverse pre-training strategies (supervised and self-supervised ones), various network architectures, and sample sizes in a target dataset.

Improving Generalizability of Graph Anomaly Detection Models via Data Augmentation

Graph anomaly detection (GAD) is a vital task since even a few anomalies can pose huge threats to benign users. Recent semi-supervised GAD methods, which can effectively leverage the available labels as prior knowledge, have achieved superior performances than unsupervised methods. In practice, people usually need to identify anomalies on new (sub)graphs to secure their business, but they may lack labels to train an effective detection model. One natural idea is to directly adopt a trained GAD model to the new (sub)graph for testing. However, we find that existing semi-supervised GAD methods suffer from poor generalization issue, i.e., well-trained models could not perform well on an unseen area (i.e., not accessible in training) of the same graph. It may cause great troubles. In this paper, we base on the phenomenon and propose a general and novel research problem of generalized graph anomaly detection that aims to effectively identify anomalies on both the training-domain graph and unseen testing graph to eliminate potential dangers. Nevertheless, it is a challenging task since only limited labels are available, and the normal background may differ between training and testing data. Accordingly, we propose a data augmentation method named \textit{AugAN} (\uline{Aug}mentation for \uline{A}nomaly and \uline{N}ormal distributions) to enrich training data and boost the generalizability of GAD models. Experiments verify the effectiveness of our method in improving model generalizability.

Learning to generate imaginary tasks for improving generalization in meta-learning

The success of meta-learning on existing benchmarks is predicated on the assumption that the distribution of meta-training tasks covers meta-testing tasks. Frequent violation of the assumption in applications with either insufficient tasks or a very narrow meta-training task distribution leads to memorization or learner overfitting. Recent solutions have pursued augmentation of meta-training tasks, while it is still an open question to generate both correct and sufficiently imaginary tasks. In this paper, we seek an approach that up-samples meta-training tasks from the task representation via a task up-sampling network. Besides, the resulting approach named Adversarial Task Up-sampling (ATU) suffices to generate tasks that can maximally contribute to the latest meta-learner by maximizing an adversarial loss. On few-shot sine regression and image classification datasets, we empirically validate the marked improvement of ATU over state-of-the-art task augmentation strategies in the meta-testing performance and also the quality of up-sampled tasks.

Fine-Tuning Graph Neural Networks via Graph Topology induced Optimal Transport

Recently, the pretrain-finetuning paradigm has attracted tons of attention in graph learning community due to its power of alleviating the lack of labels problem in many real-world applications. Current studies use existing techniques, such as weight constraint, representation constraint, which are derived from images or text data, to transfer the invariant knowledge from the pre-train stage to fine-tuning stage. However, these methods failed to preserve invariances from graph structure and Graph Neural Network (GNN) style models. In this paper, we present a novel optimal transport-based fine-tuning framework called GTOT-Tuning, namely, Graph Topology induced Optimal Transport fine-Tuning, for GNN style backbones. GTOT-Tuning is required to utilize the property of graph data to enhance the preservation of representation produced by fine-tuned networks. Toward this goal, we formulate graph local knowledge transfer as an Optimal Transport (OT) problem with a structural prior and construct the GTOT regularizer to constrain the fine-tuned model behaviors. By using the adjacency relationship amongst nodes, the GTOT regularizer achieves node-level optimal transport procedures and reduces redundant transport procedures, resulting in efficient knowledge transfer from the pre-trained models. We evaluate GTOT-Tuning on eight downstream tasks with various GNN backbones and demonstrate that it achieves state-of-the-art fine-tuning performance for GNNs.

DrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for AI-aided Drug Discovery -- A Focus on Affinity Prediction Problems with Noise Annotations

AI-aided drug discovery (AIDD) is gaining increasing popularity due to its promise of making the search for new pharmaceuticals quicker, cheaper and more efficient. In spite of its extensive use in many fields, such as ADMET prediction, virtual screening, protein folding and generative chemistry, little has been explored in terms of the out-of-distribution (OOD) learning problem with \emph{noise}, which is inevitable in real world AIDD applications. In this work, we present DrugOOD, a systematic OOD dataset curator and benchmark for AI-aided drug discovery, which comes with an open-source Python package that fully automates the data curation and OOD benchmarking processes. We focus on one of the most crucial problems in AIDD: drug target binding affinity prediction, which involves both macromolecule (protein target) and small-molecule (drug compound). In contrast to only providing fixed datasets, DrugOOD offers automated dataset curator with user-friendly customization scripts, rich domain annotations aligned with biochemistry knowledge, realistic noise annotations and rigorous benchmarking of state-of-the-art OOD algorithms. Since the molecular data is often modeled as irregular graphs using graph neural network (GNN) backbones, DrugOOD also serves as a valuable testbed for \emph{graph OOD learning} problems. Extensive empirical studies have shown a significant performance gap between in-distribution and out-of-distribution experiments, which highlights the need to develop better schemes that can allow for OOD generalization under noise for AIDD.

Frustratingly Easy Transferability Estimation

Transferability estimation has been an essential tool in selecting a pre-trained model and the layers of it to transfer, so as to maximize the performance on a target task and prevent negative transfer. Existing estimation algorithms either require intensive training on target tasks or have difficulties in evaluating the transferability between layers. We propose a simple, efficient, and effective transferability measure named TransRate. With single pass through the target data, TransRate measures the transferability as the mutual information between the features of target examples extracted by a pre-trained model and labels of them. We overcome the challenge of efficient mutual information estimation by resorting to coding rate that serves as an effective alternative to entropy. TransRate is theoretically analyzed to be closely related to the performance after transfer learning. Despite its extraordinary simplicity in 10 lines of codes, TransRate performs remarkably well in extensive evaluations on 22 pre-trained models and 16 downstream tasks.

Online Hashing

Although hash function learning algorithms have achieved great success in recent years, most existing hash models are off-line, which are not suitable for processing sequential or online data. To address this problem, this work proposes an online hash model to accommodate data coming in stream for online learning. Specifically, a new loss function is proposed to measure the similarity loss between a pair of data samples in hamming space. Then, a structured hash model is derived and optimized in a passive-aggressive way. Theoretical analysis on the upper bound of the cumulative loss for the proposed online hash model is provided. Furthermore, we extend our online hashing from a single-model to a multi-model online hashing that trains multiple models so as to retain diverse online hashing models in order to avoid biased update. The competitive efficiency and effectiveness of the proposed online hash models are verified through extensive experiments on several large-scale datasets as compared to related hashing methods.