论文检索

Reinforcement Learning · Batch Offline

Jaewoo Lee, Sujin Yun, Taeyoung Yun, Jinkyoo Park

Offline Reinforcement Learning (Offline RL) presents challenges of learning effective decision-making policies from static datasets without any online interactions. Data augmentation techniques, such as noise injection and data synthesizing, aim to improve Q-function approximation by smoothing the learned state-action region. However, these methods often fall short of directly improving the quality of offline datasets, leading to suboptimal results. In response, we introduce GTA, Generative Trajectory Augmentation, a novel generative data augmentation approach designed to enrich offline data by augmenting trajectories to be both high-rewarding and dynamically plausible. GTA applies a diffusion model within the data augmentation framework. GTA partially noises original trajectories and then denoises them with classifier-free guidance via conditioning on amplified return value. Our results show that GTA, as a general data augmentation strategy, enhances the performance of widely used offline RL algorithms across various tasks with unique challenges. Furthermore, we conduct a quality analysis of data augmented by GTA and demonstrate that GTA improves the quality of the data. Our code is available at https://github.com/Jaewoopudding/GTA

Optimization · Discrete and Combinatorial Optimization

Arpit Agarwal, Eric Balkanski

In dynamic submodular maximization, the goal is to maintain a high-value solution over a sequence of element insertions and deletions with a fast update time. Motivated by large-scale applications and the fact that dynamic data often exhibits patterns, we ask the following question: can predictions be used to accelerate the update time of dynamic submodular maximization algorithms? We consider the model for dynamic algorithms with predictions where predictions regarding the insertion and deletion times of elements can be used for preprocessing. Our main result is an algorithm with an $O(\text{poly}(\log \eta, \log w, \log k))$ amortized update time over the sequence of updates that achieves a $1/2 - \epsilon$ approximation for dynamic monotone submodular maximization under a cardinality constraint $k$, where the prediction error $\eta$ is the number of elements that are not inserted and deleted within $w$ time steps of their predicted insertion and deletion times. This amortized update time is independent of the length of the stream and instead depends on the prediction error.

Graph Neural Networks

Yuefei Lyu, Chaozhuo Li, Sihong Xie, Xi Zhang

Adversarial attacks against graph neural networks (GNNs) through perturbations of the graph structure are increasingly common in social network tasks like rumor detection. Social media platforms capture diverse attack sequence samples through both machine and manual screening processes. Investigating effective ways to leverage these adversarial samples to enhance robustness is imperative. We improve the maximum entropy inverse reinforcement learning (IRL) method with the mixture-of-experts approach to address multi-source graph adversarial attacks. This method reconstructs the attack policy, integrating various attack models and providing feature-level explanations, subsequently generating additional adversarial samples to fortify the robustness of detection models. We develop precise sample guidance and a bidirectional update mechanism to reduce the deviation caused by imprecise feature representation and negative sampling within the large action space of social graphs, while also accelerating policy learning. We take rumor detector as an example targeted GNN model on real-world rumor datasets. By utilizing a small subset of samples generated by various graph adversarial attack methods, we reconstruct the attack policy, closely approximating the performance of the original attack method. We validate that samples generated by the learned policy enhance model robustness through adversarial training and data augmentation.

Computational Biology

Gengmo Zhou, Zhen Wang, Feng Yu, Guolin Ke, Zhewei Wei, Zhifeng Gao

Virtual Screening is an essential technique in the early phases of drug discovery, aimed at identifying promising drug candidates from vast molecular libraries. Recently, ligand-based virtual screening has garnered significant attention due to its efficacy in conducting extensive database screenings without relying on specific protein-binding site information.Obtaining binding affinity data for complexes is highly expensive, resulting in a limited amount of available data that covers a relatively small chemical space. Moreover, these datasets contain a significant amount of inconsistent noise. It is challenging to identify an inductive bias that consistently maintains the integrity of molecular activity during data augmentation. To tackle these challenges, we propose S-MolSearch, the first framework to our knowledge, that leverages molecular 3D information and affinity information in semi-supervised contrastive learning for ligand-based virtual screening. % S-MolSearch processes both labeled and unlabeled data, trains molecular structural encoders, and generates soft labels for unlabeled data, drawing on the principles of inverse optimal transport.Drawing on the principles of inverse optimal transport, S-MolSearch efficiently processes both labeled and unlabeled data, training molecular structural encoders while generating soft labels for the unlabeled data.This design allows S-MolSearch to adaptively utilize unlabeled data within the learning process.Empirically, S-MolSearch demonstrates superior performance on widely-used benchmarks LIT-PCBA and DUD-E. It surpasses both structure-based and ligand-based virtual screening methods for AUROC, BEDROC and EF.

Robotics

Zichen Cui, Hengkai Pan, Aadhithya Iyer, Siddhant Haldar, Lerrel Pinto

Imitation learning has proven to be a powerful tool for training complex visuo-motor policies. However, current methods often require hundreds to thousands of expert demonstrations to handle high-dimensional visual observations. A key reason for this poor data efficiency is that visual representations are predominantly either pretrained on out-of-domain data or trained directly through a behavior cloning objective. In this work, we present DynaMo, a new in-domain, self-supervised method for learning visual representations. Given a set of expert demonstrations, we jointly learn a latent inverse dynamics model and a forward dynamics model over a sequence of image embeddings, predicting the next frame in latent space, without augmentations, contrastive sampling, or access to ground truth actions. Importantly, DynaMo does not require any out-of-domain data such as Internet datasets or cross-embodied datasets. On a suite of six simulated and real environments, we show that representations learned with DynaMo significantly improve downstream imitation learning performance over prior self-supervised learning objectives, and pretrained representations. Gains from using DynaMo hold across policy classes such as Behavior Transformer, Diffusion Policy, MLP, and nearest neighbors. Finally, we ablate over key components of DynaMo and measure its impact on downstream policy performance. Robot videos are best viewed at https://dynamo-ssl.github.io.

Computer Vision · Image Generation

Hui Xian Grace Lim, Xuanming Cui, Yogesh Rawat, Ser Nam Lim

Illustration is a fundamental mode of human expression and communication. Certain types of motion that accompany speech can provide this illustrative mode of communication. While Augmented and Virtual Reality technologies (AR/VR) have introduced tools for producing drawings with hand motions (air drawing), they typically require costly hardware and additional digital markers, thereby limiting their accessibility and portability. Furthermore, air drawing demands considerable skill to achieve aesthetic results. To address these challenges, we introduce the concept of AirSketch, aimed at generating faithful and visually coherent sketches directly from hand motions, eliminating the need for complicated headsets or markers. We devise a simple augmentation-based self-supervised training procedure, enabling a controllable image diffusion model to learn to translate from highly noisy hand tracking images to clean, aesthetically pleasing sketches, while preserving the essential visual cues from the original tracking data. We present two air drawing datasets to study this problem. Our findings demonstrate that beyond producing photo-realistic images from precise spatial inputs, controllable image diffusion can effectively produce a refined, clear sketch from a noisy input. Our work serves as an initial step towards marker-less air drawing and reveals distinct applications of controllable diffusion models to AirSketch and AR/VR in general.

Generative Models · Diffusion models

Sangwon Jang, Jaehyeong Jo, Kimin Lee, Sung Ju Hwang

Text-to-image diffusion models have shown remarkable success in generating personalized subjects based on a few reference images. However, current methods often fail when generating multiple subjects simultaneously, resulting in mixedidentities with combined attributes from different subjects. In this work, we present MuDI, a novel framework that enables multi-subject personalization by effectively decoupling identities from multiple subjects. Our main idea is to utilize segmented subjects generated by a foundation model for segmentation (Segment Anything) for both training and inference, as a form of data augmentation for training and initialization for the generation process. Moreover, we further introduce a new metric to better evaluate the performance of our method on multi-subject personalization. Experimental results show that our MuDI can produce high-quality personalized images without identity mixing, even for highly similar subjects as shown in Figure 1. Specifically, in human evaluation, MuDI obtains twice the success rate for personalizing multiple subjects without identity mixing over existing baselines and is preferred over 70% against the strongest baseline.

Learning Theory

Maryam Aliakbarpour, Piotr Indyk, Ronitt Rubinfeld, Sandeep Silwal

We consider the problem of hypothesis testing for discrete distributions. In the standard model, where we have sample access to an underlying distribution $p$, extensive research has established optimal bounds for uniformity testing, identity testing (goodness of fit), and closeness testing (equivalence or two-sample testing). We explore these problems in a setting where a predicted data distribution, possibly derived from historical data or predictive machine learning models, is available. We demonstrate that such a predictor can indeed reduce the number of samples required for all three property testing tasks. The reduction in sample complexity depends directly on the predictor’s quality, measured by its total variation distance from $p$. A key advantage of our algorithms is their adaptability to the precision of the prediction. Specifically, our algorithms can self-adjust their sample complexity based on the accuracy of the available prediction, operating without any prior knowledge of the estimation’s accuracy (i.e. they are consistent). Additionally, we never use more samples than the standard approaches require, even if the predictions provide no meaningful information (i.e. they are also robust). We provide lower bounds to indicate that the improvements in sample complexity achieved by our algorithms are information-theoretically optimal. Furthermore, experimental results show that the performance of our algorithms on real data significantly exceeds our worst-case guarantees for sample complexity, demonstrating the practicality of our approach.

Time Series

Sharmita Dey, Sarath Ravindran Nair

Mobility impairment caused by limb loss, aging, stroke, and other movement deficiencies is a significant challenge faced by millions of individuals worldwide. Advanced assistive technologies, such as prostheses and orthoses, have the potential to greatly improve the quality of life for such individuals. A critical component in the design of these technologies is the accurate forecasting of reference joint motion for impaired limbs, which is hindered by the scarcity of joint locomotion data available for these patients. To address this, we propose ReMAP, a novel model repurposing strategy that leverages deep learning's reprogramming property, incorporating network inversion principles and retrieval-augmented mapping. Our approach adapts models originally designed for able-bodied individuals to forecast joint motion in limb-impaired patients without altering model parameters. We demonstrate the efficacy of ReMAP through extensive empirical studies on data from below-knee amputated patients, showcasing significant improvements over traditional transfer learning and fine-tuning methods. These findings have significant implications for advancing assistive technology and mobility for patients with amputations, stroke, or aging.

Graph Neural Networks

Krishna Sri Ipsit Mantri, Xinzhi Wang, Carola-Bibiane Schönlieb, Bruno Ribeiro, Beatrice Bevilacqua, Moshe Eliasof

In this paper, we propose a novel activation function tailored specifically for graph data in Graph Neural Networks (GNNs). Motivated by the need for graph-adaptive and flexible activation functions, we introduce DiGRAF, leveraging Continuous Piecewise-Affine Based (CPAB) transformations, which we augment with an additional GNN to learn a graph-adaptive diffeomorphic activation function in an end-to-end manner. In addition to its graph-adaptivity and flexibility, DiGRAF also possesses properties that are widely recognized as desirable for activation functions, such as differentiability, boundness within the domain, and computational efficiency. We conduct an extensive set of experiments across diverse datasets and tasks, demonstrating a consistent and superior performance of DiGRAF compared to traditional and graph-specific activation functions, highlighting its effectiveness as an activation function for GNNs. Our code is available at https://github.com/ipsitmantri/DiGRAF.

Data-centric AI

Rwiddhi Chakraborty, Yinong O Wang, Jialu Gao, Runkai Zheng, Cheng Zhang, Fernando D De la Torre

The widespread success of deep learning models today is owed to the curation of extensive datasets significant in size and complexity. However, such models frequently pick up inherent biases in the data during the training process, leading to unreliable predictions. Diagnosing and debiasing datasets is thus a necessity to ensure reliable model performance. In this paper, we present ConBias, a novel framework for diagnosing and mitigating Concept co-occurrence Biases in visual datasets. ConBias represents visual datasets as knowledge graphs of concepts, enabling meticulous analysis of spurious concept co-occurrences to uncover concept imbalances across the whole dataset. Moreover, we show that by employing a novel clique-based concept balancing strategy, we can mitigate these imbalances, leading to enhanced performance on downstream tasks. Extensive experiments show that data augmentation based on a balanced concept distribution augmented by ConBias improves generalization performance across multiple datasets compared to state-of-the-art methods.

Computer Vision

Ning-Hsu (Albert) Wang, Yu-Lun Liu

Accurately estimating depth in 360-degree imagery is crucial for virtual reality, autonomous navigation, and immersive media applications. Existing depth estimation methods designed for perspective-view imagery fail when applied to 360-degree images due to different camera projections and distortions. We propose a new depth estimation framework that uses unlabeled 360-degree data effectively. Our approach uses state-of-the-art perspective depth estimation models as teacher models to generate pseudo labels through a six-face cube projection technique, enabling efficient labeling of depth in 360-degree images. This method leverages the increasing availability of large datasets. It includes two main stages: offline mask generation for invalid regions and an online semi-supervised joint training regime. We tested our approach on benchmark datasets such as Matterport3D and Stanford2D3D, showing significant improvements in depth estimation accuracy, particularly in zero-shot scenarios. Our proposed training pipeline can enhance any 360 monocular depth estimator and demonstrate effective knowledge transfer across different camera projections and data types.

Miscellaneous Aspects of Machine Learning · Transfer, Multitask and Meta-learning

Yunqiao Yang, Long-Kai Huang, Shengzhuang Chen, Kede Ma, Ying Wei

Model editing aims to data-efficiently correct predictive errors of large pre-trained models while ensuring generalization to neighboring failures and locality to minimize unintended effects on unrelated examples. While significant progress has been made in editing Transformer-based large language models, effective strategies for editing vision Transformers (ViTs) in computer vision remain largely untapped. In this paper, we take initial steps towards correcting predictive errors of ViTs, particularly those arising from subpopulation shifts. Taking a locate-then-edit approach, we first address the ``where-to-edit`` challenge by meta-learning a hypernetwork on CutMix-augmented data generated for editing reliability. This trained hypernetwork produces generalizable binary masks that identify a sparse subset of structured model parameters, responsive to real-world failure samples. Afterward, we solve the ``how-to-edit`` problem by simply fine-tuning the identified parameters using a variant of gradient descent to achieve successful edits. To validate our method, we construct an editing benchmark that introduces subpopulation shifts towards natural underrepresented images and AI-generated images, thereby revealing the limitations of pre-trained ViTs for object recognition. Our approach not only achieves superior performance on the proposed benchmark but also allows for adjustable trade-offs between generalization and locality. Our code is available at https://github.com/hustyyq/Where-to-Edit.

Graph Neural Networks

Jitao Zhao, Di Jin, Meng Ge, Lianze Shan, Xin Wang, Dongxiao He, Zhiyong Feng

Graph Neural Networks (GNNs), known for their effective graph encoding, are extensively used across various fields. Graph self-supervised pre-training, which trains GNN encoders without manual labels to generate high-quality graph representations, has garnered widespread attention. However, due to the inherent complex characteristics in graphs, GNNs encoders pre-trained on one dataset struggle to directly adapt to others that have different node feature shapes. This typically necessitates either model rebuilding or data alignment. The former results in non-transferability as each dataset need to rebuild a new model, while the latter brings serious knowledge loss since it forces features into a uniform shape by preprocessing such as Principal Component Analysis (PCA). To address this challenge, we propose a new Feature-Universal Graph contrastive pre-training strategy (FUG) that naturally avoids the need for model rebuilding and data reshaping. Specifically, inspired by discussions in existing work on the relationship between contrastive Learning and PCA, we conducted a theoretical analysis and discovered that PCA's optimization objective is a special case of that in contrastive Learning. We designed an encoder with contrastive constraints to emulate PCA's generation of basis transformation matrix, which is utilized to losslessly adapt features in different datasets. Furthermore, we introduced a global uniformity constraint to replace negative sampling, reducing the time complexity from $O(n^2)$ to $O(n)$, and by explicitly defining positive samples, FUG avoids the substantial memory requirements of data augmentation. In cross domain experiments, FUG has a performance close to the re-trained new models. The source code is available at: https://github.com/hedongxiao-tju/FUG.

Data-centric AI

Haowei Zhu, Ling Yang, Jun-Hai Yong, Hongzhi Yin, Jiawei Jiang, Meng Xiao, Wentao Zhang, Bin Wang

The scale and quality of a dataset significantly impact the performance of deep models. However, acquiring large-scale annotated datasets is both a costly and time-consuming endeavor. To address this challenge, dataset expansion technologies aim to automatically augment datasets, unlocking the full potential of deep models. Current data expansion techniques include image transformation and image synthesis methods. Transformation-based methods introduce only local variations, leading to limited diversity. In contrast, synthesis-based methods generate entirely new content, greatly enhancing informativeness. However, existing synthesis methods carry the risk of distribution deviations, potentially degrading model performance with out-of-distribution samples. In this paper, we propose DistDiff, a training-free data expansion framework based on the distribution-aware diffusion model. DistDiff constructs hierarchical prototypes to approximate the real data distribution, optimizing latent data points within diffusion models with hierarchical energy guidance. We demonstrate its capability to generate distribution-consistent samples, significantly improving data expansion tasks. DistDiff consistently enhances accuracy across a diverse range of datasets compared to models trained solely on original data. Furthermore, our approach consistently outperforms existing synthesis-based techniques and demonstrates compatibility with widely adopted transformation-based augmentation methods. Additionally, the expanded dataset exhibits robustness across various architectural frameworks.

Neuroscience, Cognitive Science

Luis Cubillos, Guy Revach, Matthew Mender, Joseph Costello, Hisham Temmar, Aren Hite, Diksha Anoop Kumar Zutshi, Dylan Wallace, Xiaoyong Ni, Madison Kelberman 等

People with brain or spinal cord-related paralysis often need to rely on others for basic tasks, limiting their independence. A potential solution is brain-machine interfaces (BMIs), which could allow them to voluntarily control external devices (e.g., robotic arm) by decoding brain activity to movement commands. In the past decade, deep-learning decoders have achieved state-of-the-art results in most BMI applications, ranging from speech production to finger control. However, the 'black-box' nature of deep-learning decoders could lead to unexpected behaviors, resulting in major safety concerns in real-world physical control scenarios. In these applications, explainable but lower-performing decoders, such as the Kalman filter (KF), remain the norm. In this study, we designed a BMI decoder based on KalmanNet, an extension of the KF that augments its operation with recurrent neural networks to compute the Kalman gain. This results in a varying “trust” that shifts between inputs and dynamics. We used this algorithm to predict finger movements from the brain activity of two monkeys. We compared KalmanNet results offline (pre-recorded data, $n=13$ days) and online (real-time predictions, $n=5$ days) with a simple KF and two recent deep-learning algorithms: tcFNN (non-ReFIT version) and LSTM. KalmanNet achieved comparable or better results than other deep learning models in offline and online modes, relying on the dynamical model for stopping while depending more on neural inputs for initiating movements. We further validated this mechanism by implementing a heteroscedastic KF that used the same strategy, and it also approached state-of-the-art performance while remaining in the explainable domain of standard KFs. However, we also see two downsides to KalmanNet. KalmanNet shares the limited generalization ability of existing deep-learning decoders, and its usage of the KF as an inductive bias limits its performance in the presence of unseen noise distributions. Despite this trade-off, our analysis successfully integrates traditional controls and modern deep-learning approaches to motivate high-performing yet still explainable BMI designs.

Data-centric AI · Data augmentation

Chandramouli Shama Sastry, Sri Harsha Dumpala, Sageev Oore

We introduce DiffAug, a simple and efficient diffusion-based augmentation technique to train image classifiers for the crucial yet challenging goal of improved classifier robustness. Applying DiffAug to a given example consists of one forward-diffusion step followed by one reverse-diffusion step. Using both ResNet-50 and Vision Transformer architectures, we comprehensively evaluate classifiers trained with DiffAug and demonstrate the surprising effectiveness of single-step reverse diffusion in improving robustness to covariate shifts, certified adversarial accuracy and out of distribution detection. When we combine DiffAug with other augmentations such as AugMix and DeepAugment we demonstrate further improved robustness. Finally, building on this approach, we also improve classifier-guided diffusion wherein we observe improvements in: (i) classifier-generalization, (ii) gradient quality (i.e., improved perceptual alignment) and (iii) image generation performance. We thus introduce a computationally efficient technique for training with improved robustness that does not require any additional data, and effectively complements existing augmentation approaches.

Trustworthy Machine Learning

Yuanjie Shi, Subhankar Ghosh, Taha Belkhouja, Jana Doppa, Yan Yan

Conformal prediction (CP) is an emerging uncertainty quantification framework that allows us to construct a prediction set to cover the true label with a pre-specified marginal or conditional probability.Although the valid coverage guarantee has been extensively studied for classification problems, CP often produces large prediction sets which may not be practically useful.This issue is exacerbated for the setting of class-conditional coverage on imbalanced classification tasks with many and/or imbalanced classes.This paper proposes the Rank Calibrated Class-conditional CP (RC3P) algorithm to reduce the prediction set sizes to achieve class-conditional coverage, where the valid coverage holds for each class.In contrast to the standard class-conditional CP (CCP) method that uniformly thresholds the class-wise conformity score for each class, the augmented label rank calibration step allows RC3P to selectively iterate this class-wise thresholding subroutine only for a subset of classes whose class-wise top-$k$ error is small.We prove that agnostic to the classifier and data distribution, RC3P achieves class-wise coverage. We also show that RC3P reduces the size of prediction sets compared to the CCP method. Comprehensive experiments on multiple real-world datasets demonstrate that RC3P achieves class-wise coverage and $26.25\\%$ $\downarrow$ reduction in prediction set sizes on average.

Language · Knowledge

Minki Kang, Sung Ju Hwang, Gibbeum Lee, Jaewoong Cho

As Large Language Models (LLMs) are increasingly deployed in specialized domains with continuously evolving knowledge, the need for timely and precise knowledge injection has become essential. Fine-tuning with paraphrased data is a common approach to enhance knowledge injection, yet it faces two significant challenges: high computational costs due to repetitive external model usage and limited sample diversity. To this end, we introduce LaPael, a latent-level paraphrasing method that applies input-dependent noise to early LLM layers.This approach enables diverse and semantically consistent augmentations directly within the model. Furthermore, it eliminates the recurring costs of paraphrase generation for each knowledge update. Our extensive experiments on question-answering benchmarks demonstrate that LaPael improves knowledge injection over standard fine-tuning and existing noise-based approaches. Additionally, combining LaPael with data-level paraphrasing further enhances performance.

Trustworthy Machine Learning

Yue Yang, Mona Gandhi, Yufei Wang, Yifan Wu, Michael Yao, Chris Callison-Burch, James Gee, Mark Yatskar

While deep networks have achieved broad success in analyzing natural images, when applied to medical scans, they often fail in unexcepted situations. We investigate this challenge and focus on model sensitivity to domain shifts, such as data sampled from different hospitals or data confounded by demographic variables such as sex, race, etc, in the context of chest X-rays and skin lesion images. A key finding we show empirically is that existing visual backbones lack an appropriate prior from the architecture for reliable generalization in these settings. Taking inspiration from medical training, we propose giving deep networks a prior grounded in explicit medical knowledge communicated in natural language. To this end, we introduce Knowledge-enhanced Bottlenecks (KnoBo), a class of concept bottleneck models that incorporates knowledge priors that constrain it to reason with clinically relevant factors found in medical textbooks or PubMed. KnoBo uses retrieval-augmented language models to design an appropriate concept space paired with an automatic training procedure for recognizing the concept. We evaluate different resources of knowledge and recognition architectures on a broad range of domain shifts across 20 datasets. In our comprehensive evaluation with two imaging modalities, KnoBo outperforms fine-tuned models on confounded datasets by 32.4% on average. Finally, evaluations reveal that PubMed is a promising resource for making medical models less sensitive to domain shift, outperforming other resources on both diversity of information and final prediction performance.