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Atomic structure analysis of crystalline materials is a paramount endeavor in both chemical and material sciences. This sophisticated technique necessitates not only a solid foundation in crystallography but also a profound comprehension of the intricacies of the accompanying software, posing a significant challenge in meeting the rigorous daily demands. For the first time, we confront this challenge head-on by harnessing the power of deep learning for ultra-precise structural analysis at the full-atom level. To validate the performance of the model, named CrystalX, we employed a vast dataset comprising over 50,000 X-ray diffraction measurements derived from authentic experiments, demonstrating performance that is commensurate with human experts and adept at deciphering intricate geometric patterns. Remarkably, CrystalX revealed that even peer-reviewed publications can harbor errors that are stealthy to human scrutiny, yet CrystalX adeptly rectifies them. This deep learning model revolutionizes the time frame for crystal structure analysis, slashing it down to seconds. It has already been successfully applied in the structure analysis of newly discovered compounds in the latest research without human intervention. Overall, CrystalX marks the beginning of a new era in automating routine structural analysis within self-driving laboratories.

While vision-and-language models significantly advance in many fields, the challenge of continual learning is unsolved. Parameter-efficient modules like adapters and prompts present a promising way to alleviate catastrophic forgetting. However, existing works usually learn individual adapters for each task, which may result in redundant knowledge among adapters. Moreover, they continue to use the original pre-trained model to initialize the downstream model, leading to negligible changes in the model's generalization compared to the original model. In addition, there is still a lack of research investigating the consequences of integrating a multi-modal model into the updating procedure for both uni-modal and multi-modal tasks and the subsequent impacts it has on downstream tasks. In this paper, we propose an adapter-based two-stage learning paradigm, a multi-modal continual learning scheme that consists of experience-based learning and novel knowledge expansion, which helps the model fully use experience knowledge and compensate for novel knowledge. Extensive experiments demonstrate that our method is proficient for continual learning. It expands the distribution of representation upstream while also minimizing the negative impact of forgetting previous tasks. Additionally, it enhances the generalization capability for downstream tasks. Furthermore, we incorporate both multi-modal and uni-modal tasks into upstream continual learning. We observe that learning from upstream tasks can help with downstream tasks. Our code will be available at: https://github.com/lihong2303/ATLAS.

Large Language Models (LLMs) based on the pre-trained fine-tuning paradigm have become pivotal in solving natural language processing tasks, consistently achieving state-of-the-art performance. Nevertheless, the theoretical understanding of how model complexity influences fine-tuning performance remains challenging and has not been well explored yet. In this paper, we focus on autoregressive LLMs and propose to employ Hidden Markov Models (HMMs) to model them. Based on the HMM modeling, we investigate the relationship between model complexity and the generalization capability in downstream tasks. Specifically, we consider a popular tuning paradigm for downstream tasks, head tuning, where all pre-trained parameters are frozen and only individual heads are trained atop pre-trained LLMs. Our theoretical analysis reveals that the risk initially increases and then decreases with rising model complexity, showcasing a "double descent" phenomenon. In this case, the initial "descent" is degenerate, signifying that the "sweet spot" where bias and variance are balanced occurs when the model size is zero. Obtaining the presented in this study conclusion confronts several challenges, primarily revolving around effectively modeling autoregressive LLMs and downstream tasks, as well as conducting a comprehensive risk analysis for multivariate regression. Our research is substantiated by experiments conducted on data generated from HMMs, which provided empirical support and alignment with our theoretical insights.

In this paper, we utilize information-theoretic metrics like matrix entropy and mutual information to analyze supervised learning. We explore the information content of data representations and classification head weights and their information interplay during supervised training. Experiments show that matrix entropy cannot solely describe the interaction of the information content of data representation and classification head weights but it can effectively reflect the similarity and clustering behavior of the data. Inspired by this, we propose a cross-modal alignment loss to improve the alignment between the representations of the same class from different modalities. Moreover, in order to assess the interaction of the information content of data representation and classification head weights more accurately, we utilize new metrics like matrix mutual information ratio (MIR) and matrix information entropy difference ratio (HDR). Through theory and experiment, we show that HDR and MIR can not only effectively describe the information interplay of supervised training but also improve the performance of supervised and semi-supervised learning., Comment: arXiv admin note: substantial text overlap with arXiv:2406.03999

Diabetes is a chronic disease that poses a significant global health burden, and optimizing diabetes management requires multi-stakeholder collaboration. Large language models (LLMs) have shown promise in various healthcare scenarios, but their effectiveness across a diverse range of diabetes tasks remains unproven. In this study, we introduced a framework to train and validate diabetes-specific LLMs. We first developed a comprehensive data processing pipeline that includes data collection, filtering, augmentation and refinement. This approach contributes to creating a high-quality, diabetes-specific dataset, and several evaluation benchmarks entirely from scratch. Utilizing the collected training dataset, we fine-tuned a diabetes-specific LLM family that demonstrated state-of-the-art proficiency in understanding and processing various diabetes tasks compared to other LLMs. Furthermore, clinical studies showed the potential applications of our models in diabetes care, including providing personalized healthcare, assisting medical education, and streamlining clinical tasks. In conclusion, our study introduced a framework to develop and evaluate a diabetes-specific LLM family, and highlighted its potential to enhance clinical practice and provide personalized, data-driven support for diabetes support when facing different end users. The code is provided via GitHub at https://github.com/waltonfuture/Diabetica.

We provide a statistical analysis of regularization-based continual learning on a sequence of linear regression tasks, with emphasis on how different regularization terms affect the model performance. We first derive the convergence rate for the oracle estimator obtained as if all data were available simultaneously. Next, we consider a family of generalized $\ell_2$-regularization algorithms indexed by matrix-valued hyperparameters, which includes the minimum norm estimator and continual ridge regression as special cases. As more tasks are introduced, we derive an iterative update formula for the estimation error of generalized $\ell_2$-regularized estimators, from which we determine the hyperparameters resulting in the optimal algorithm. Interestingly, the choice of hyperparameters can effectively balance the trade-off between forward and backward knowledge transfer and adjust for data heterogeneity. Moreover, the estimation error of the optimal algorithm is derived explicitly, which is of the same order as that of the oracle estimator. In contrast, our lower bounds for the minimum norm estimator and continual ridge regression show their suboptimality. A byproduct of our theoretical analysis is the equivalence between early stopping and generalized $\ell_2$-regularization in continual learning, which may be of independent interest. Finally, we conduct experiments to complement our theory., Comment: Accepted by ICML 2024

Large language models (LLMs) have achieved remarkable progress in linguistic tasks, necessitating robust evaluation frameworks to understand their capabilities and limitations. Inspired by Feynman's principle of understanding through creation, we introduce a self-knowledge evaluation framework that is easy to implement, evaluating models on their ability to comprehend and respond to self-generated questions. Our findings, based on testing multiple models across diverse tasks, reveal significant gaps in the model's self-knowledge ability. Further analysis indicates these gaps may be due to misalignment with human attention mechanisms. Additionally, fine-tuning on self-generated math task may enhance the model's math performance, highlighting the potential of the framework for efficient and insightful model evaluation and may also contribute to the improvement of LLMs.

In this paper, we use matrix information theory as an analytical tool to analyze the dynamics of the information interplay between data representations and classification head vectors in the supervised learning process. Specifically, inspired by the theory of Neural Collapse, we introduce matrix mutual information ratio (MIR) and matrix entropy difference ratio (HDR) to assess the interactions of data representation and class classification heads in supervised learning, and we determine the theoretical optimal values for MIR and HDR when Neural Collapse happens. Our experiments show that MIR and HDR can effectively explain many phenomena occurring in neural networks, for example, the standard supervised training dynamics, linear mode connectivity, and the performance of label smoothing and pruning. Additionally, we use MIR and HDR to gain insights into the dynamics of grokking, which is an intriguing phenomenon observed in supervised training, where the model demonstrates generalization capabilities long after it has learned to fit the training data. Furthermore, we introduce MIR and HDR as loss terms in supervised and semi-supervised learning to optimize the information interactions among samples and classification heads. The empirical results provide evidence of the method's effectiveness, demonstrating that the utilization of MIR and HDR not only aids in comprehending the dynamics throughout the training process but can also enhances the training procedure itself., Comment: Accepted by ICML 2024

Continual learning requires learning incremental tasks with dynamic data distributions. So far, it has been observed that employing a combination of contrastive loss and distillation loss for training in continual learning yields strong performance. To the best of our knowledge, however, this contrastive continual learning framework lacks convincing theoretical explanations. In this work, we fill this gap by establishing theoretical performance guarantees, which reveal how the performance of the model is bounded by training losses of previous tasks in the contrastive continual learning framework. Our theoretical explanations further support the idea that pre-training can benefit continual learning. Inspired by our theoretical analysis of these guarantees, we propose a novel contrastive continual learning algorithm called CILA, which uses adaptive distillation coefficients for different tasks. These distillation coefficients are easily computed by the ratio between average distillation losses and average contrastive losses from previous tasks. Our method shows great improvement on standard benchmarks and achieves new state-of-the-art performance., Comment: Accepted by ICML 2024

Trading range breakout (TRB) is a key method in the technical analysis of financial trading, widely employed by traders in financial markets such as stocks, futures, and foreign exchange. However, distinguishing between true and false breakout and providing the correct rationale cause significant challenges to investors. Recently, large language models have achieved success in various downstream applications, but their effectiveness in the domain of financial breakout detection has been subpar. The reason is that the unique data and specific knowledge are required in breakout detection. To address these issues, we introduce BreakGPT, the first large language model for financial breakout detection. Furthermore, we have developed a novel framework for large language models, namely multi-stage structure, effectively reducing mistakes in downstream applications. Experimental results indicate that compared to GPT-3.5, BreakGPT improves the accuracy of answers and rational by 44%, with the multi-stage structure contributing 17.6% to the improvement. Additionally, it outperforms ChatGPT-4 by 42.07%. Our Code is publicly available: https://github.com/Neviim96/BreakGPT

Large language models (LLMs) have made impressive progress in chemistry applications. However, the community lacks an LLM specifically designed for chemistry. The main challenges are two-fold: firstly, most chemical data and scientific knowledge are stored in structured databases, which limits the model's ability to sustain coherent dialogue when used directly. Secondly, there is an absence of objective and fair benchmark that encompass most chemistry tasks. Here, we introduce ChemLLM, a comprehensive framework that features the first LLM dedicated to chemistry. It also includes ChemData, a dataset specifically designed for instruction tuning, and ChemBench, a robust benchmark covering nine essential chemistry tasks. ChemLLM is adept at performing various tasks across chemical disciplines with fluid dialogue interaction. Notably, ChemLLM achieves results comparable to GPT-4 on the core chemical tasks and demonstrates competitive performance with LLMs of similar size in general scenarios. ChemLLM paves a new path for exploration in chemical studies, and our method of incorporating structured chemical knowledge into dialogue systems sets a new standard for developing LLMs in various scientific fields. Codes, Datasets, and Model weights are publicly accessible at https://hf.co/AI4Chem, Comment: 9 pages, 5 figures

This paper investigates the information encoded in the embeddings of large language models (LLMs). We conduct simulations to analyze the representation entropy and discover a power law relationship with model sizes. Building upon this observation, we propose a theory based on (conditional) entropy to elucidate the scaling law phenomenon. Furthermore, we delve into the auto-regressive structure of LLMs and examine the relationship between the last token and previous context tokens using information theory and regression techniques. Specifically, we establish a theoretical connection between the information gain of new tokens and ridge regression. Additionally, we explore the effectiveness of Lasso regression in selecting meaningful tokens, which sometimes outperforms the closely related attention weights. Finally, we conduct controlled experiments, and find that information is distributed across tokens, rather than being concentrated in specific "meaningful" tokens alone.

Large Language Models (LLMs) have transformed natural language processing and extended their powerful capabilities to multi-modal domains. As LLMs continue to advance, it is crucial to develop diverse and appropriate metrics for their evaluation. In this paper, we introduce a novel rank-based metric, Diff-eRank, grounded in information theory and geometry principles. Diff-eRank assesses LLMs by analyzing their hidden representations, providing a quantitative measure of how efficiently they eliminate redundant information during training. We demonstrate the applicability of Diff-eRank in both single-modal (e.g., language) and multi-modal settings. For language models, our results show that Diff-eRank increases with model size and correlates well with conventional metrics such as loss and accuracy. In the multi-modal context, we propose an alignment evaluation method based on the eRank, and verify that contemporary multi-modal LLMs exhibit strong alignment performance based on our method. Our code is publicly available at https://github.com/waltonfuture/Diff-eRank., Comment: Accepted by NeurIPS 2024

In recent years, multimodal large language models (MLLMs) such as GPT-4V have demonstrated remarkable advancements, excelling in a variety of vision-language tasks. Despite their prowess, the closed-source nature and computational demands of such models limit their accessibility and applicability. This study introduces TinyGPT-V, a novel open-source MLLM, designed for efficient training and inference across various vision-language tasks, including image captioning (IC) and visual question answering (VQA). Leveraging a compact yet powerful architecture, TinyGPT-V integrates the Phi-2 language model with pre-trained vision encoders, utilizing a unique mapping module for visual and linguistic information fusion. With a training regimen optimized for small backbones and employing a diverse dataset amalgam, TinyGPT-V requires significantly lower computational resources 24GB for training and as little as 8GB for inference without compromising on performance. Our experiments demonstrate that TinyGPT-V, with its language model 2.8 billion parameters, achieves comparable results in VQA and image inference tasks to its larger counterparts while being uniquely suited for deployment on resource-constrained devices through innovative quantization techniques. This work not only paves the way for more accessible and efficient MLLMs but also underscores the potential of smaller, optimized models in bridging the gap between high performance and computational efficiency in real-world applications. Additionally, this paper introduces a new approach to multimodal large language models using smaller backbones. Our code and training weights are available in the supplementary material., Comment: Accepted by ICML workshop 2024

Few-shot learning has been studied to adapt models to tasks with very few samples. It holds profound significance, particularly in clinical tasks, due to the high annotation cost of medical images. Several works have explored few-shot learning on medical images, yet they still require a large number of medical images for pre-training models to gain domain-specific priors. Vision foundation models recently have achieved remarkable success in natural images. Hence, adapting rapidly advancing vision foundation models from natural images to few-shot clinical tasks holds great promise. MedFMC has recently organized a challenge to shed more light on this topic at NeurIPS 2023. In this work, we present our challenge solution. We observe that a simple variant of fine-tuning with partial freezing shows remarkable performance. Empirical evidence demonstrates that this approach could outperform various common fine-tuning methods under limited sample sizes. Additionally, we explore enhanced utilization of semantic supervision to boost performance. We propose a novel approach that contextualizes labels via large language models (LLMs). Our findings reveal that the context generated by LLMs significantly enhances the discrimination of semantic embeddings for similar categories, resulting in a notable performance improvement of 3%-5% in 1-shot settings compared to commonly employed one-hot labels and other semantic supervision methods. Our solution secures the 1st place in the MedFMC challenge.

We propose a novel and challenging benchmark, AutoEval-Video, to comprehensively evaluate large vision-language models in open-ended video question answering. The comprehensiveness of AutoEval-Video is demonstrated in two aspects: 1) AutoEval-Video constructs open-ended video-questions across 9 skill dimensions, addressing capabilities of perception, comprehension, and generation. 2) AutoEval-Video contains newly collected videos that cover over 40 distinct themes. To efficiently evaluate responses to the open-ended questions, we employ an LLM-based evaluation approach, but instead of merely providing a reference answer, we annotate unique evaluation rules for every single instance (video-question pair). To maximize the robustness of these rules, we develop a novel adversarial annotation mechanism. By using instance-specific rules as prompt, GPT-4, as an automatic evaluator, can achieve a stable evaluation accuracy of around 97.0%, comparable to the 94.9% - 97.5% accuracy of a human evaluator. Furthermore, we assess the performance of eight large vision-language models on AutoEval-Video. Among them, GPT-4V(ision) significantly outperforms other models, achieving an accuracy of 32.2%. However, there is still substantial room for improvement compared to human accuracy of 72.8%. By conducting an extensive case study, we uncover several drawbacks of GPT-4V, such as limited temporal and dynamic comprehension, and overly general responses. Code is available at https://github.com/Xiuyuan-Chen/AutoEval-Video., Comment: Accepted by ECCV 2024

Recently, an interesting phenomenon called grokking has gained much attention, where generalization occurs long after the models have initially overfitted the training data. We try to understand this seemingly strange phenomenon through the robustness of the neural network. From a robustness perspective, we show that the popular $l_2$ weight norm (metric) of the neural network is actually a sufficient condition for grokking. Based on the previous observations, we propose perturbation-based methods to speed up the generalization process. In addition, we examine the standard training process on the modulo addition dataset and find that it hardly learns other basic group operations before grokking, for example, the commutative law. Interestingly, the speed-up of generalization when using our proposed method can be explained by learning the commutative law, a necessary condition when the model groks on the test dataset. We also empirically find that $l_2$ norm correlates with grokking on the test data not in a timely way, we propose new metrics based on robustness and information theory and find that our new metrics correlate well with the grokking phenomenon and may be used to predict grokking.

Semi-supervised learning has made remarkable strides by effectively utilizing a limited amount of labeled data while capitalizing on the abundant information present in unlabeled data. However, current algorithms often prioritize aligning image predictions with specific classes generated through self-training techniques, thereby neglecting the inherent relationships that exist within these classes. In this paper, we present a new approach called OTMatch, which leverages semantic relationships among classes by employing an optimal transport loss function to match distributions. We conduct experiments on many standard vision and language datasets. The empirical results show improvements in our method above baseline, this demonstrates the effectiveness and superiority of our approach in harnessing semantic relationships to enhance learning performance in a semi-supervised setting., Comment: Accepted at ICML 2024

Due to the limited availability of data, existing few-shot learning methods trained from scratch fail to achieve satisfactory performance. In contrast, large-scale pre-trained models such as CLIP demonstrate remarkable few-shot and zero-shot capabilities. To enhance the performance of pre-trained models for downstream tasks, fine-tuning the model on downstream data is frequently necessary. However, fine-tuning the pre-trained model leads to a decrease in its generalizability in the presence of distribution shift, while the limited number of samples in few-shot learning makes the model highly susceptible to overfitting. Consequently, existing methods for fine-tuning few-shot learning primarily focus on fine-tuning the model's classification head or introducing additional structure. In this paper, we introduce a fine-tuning approach termed Feature Discrimination Alignment (FD-Align). Our method aims to bolster the model's generalizability by preserving the consistency of spurious features across the fine-tuning process. Extensive experimental results validate the efficacy of our approach for both ID and OOD tasks. Once fine-tuned, the model can seamlessly integrate with existing methods, leading to performance improvements. Our code can be found in https://github.com/skingorz/FD-Align., Comment: Accepted by NeurIPS 2023

In this paper, we conduct a comprehensive analysis of two dual-branch (Siamese architecture) self-supervised learning approaches, namely Barlow Twins and spectral contrastive learning, through the lens of matrix mutual information. We prove that the loss functions of these methods implicitly optimize both matrix mutual information and matrix joint entropy. This insight prompts us to further explore the category of single-branch algorithms, specifically MAE and U-MAE, for which mutual information and joint entropy become the entropy. Building on this intuition, we introduce the Matrix Variational Masked Auto-Encoder (M-MAE), a novel method that leverages the matrix-based estimation of entropy as a regularizer and subsumes U-MAE as a special case. The empirical evaluations underscore the effectiveness of M-MAE compared with the state-of-the-art methods, including a 3.9% improvement in linear probing ViT-Base, and a 1% improvement in fine-tuning ViT-Large, both on ImageNet., Comment: Published at ICML 2024

Multimodal large language models are typically trained in two stages: first pre-training on image-text pairs, and then fine-tuning using supervised vision-language instruction data. Recent studies have shown that large language models can achieve satisfactory results even with a limited amount of high-quality instruction-following data. In this paper, we introduce InstructionGPT-4, which is fine-tuned on a small dataset comprising only 200 examples, amounting to approximately 6\% of the instruction-following data used in the alignment dataset for MiniGPT-4. To achieve this, we first propose several metrics to access the quality of multimodal instruction data. Based on these metrics, we present an effective and trainable data selector to automatically identify and filter low-quality vision-language data. By employing this method, InstructionGPT-4 outperforms the original MiniGPT-4 on various evaluations. Overall, our findings demonstrate that less but high-quality instruction tuning data is efficient in enabling multimodal large language models to generate better output. Our code is available at https://github.com/waltonfuture/InstructionGPT-4.

Few-shot learning aims to adapt models trained on the base dataset to novel tasks where the categories were not seen by the model before. This often leads to a relatively uniform distribution of feature values across channels on novel classes, posing challenges in determining channel importance for novel tasks. Standard few-shot learning methods employ geometric similarity metrics such as cosine similarity and negative Euclidean distance to gauge the semantic relatedness between two features. However, features with high geometric similarities may carry distinct semantics, especially in the context of few-shot learning. In this paper, we demonstrate that the importance ranking of feature channels is a more reliable indicator for few-shot learning than geometric similarity metrics. We observe that replacing the geometric similarity metric with Kendall's rank correlation only during inference is able to improve the performance of few-shot learning across a wide range of methods and datasets with different domains. Furthermore, we propose a carefully designed differentiable loss for meta-training to address the non-differentiability issue of Kendall's rank correlation. By replacing geometric similarity with differentiable Kendall's rank correlation, our method can integrate with numerous existing few-shot approaches and is ready for integrating with future state-of-the-art methods that rely on geometric similarity metrics. Extensive experiments validate the efficacy of the rank-correlation-based approach, showcasing a significant improvement in few-shot learning., Comment: Accepted by NeurIPS 2023

Few-shot learning aims to train models that can be generalized to novel classes with only a few samples. Recently, a line of works are proposed to enhance few-shot learning with accessible semantic information from class names. However, these works focus on improving existing modules such as visual prototypes and feature extractors of the standard few-shot learning framework. This limits the full potential use of semantic information. In this paper, we propose a novel few-shot learning framework that uses pre-trained language models based on contrastive learning. To address the challenge of alignment between visual features and textual embeddings obtained from text-based pre-trained language model, we carefully design the textual branch of our framework and introduce a metric module to generalize the cosine similarity. For better transferability, we let the metric module adapt to different few-shot tasks and adopt MAML to train the model via bi-level optimization. Moreover, we conduct extensive experiments on multiple benchmarks to demonstrate the effectiveness of our method.

Contrastive learning has shown outstanding performances in both supervised and unsupervised learning, and has recently been introduced to solve weakly supervised learning problems such as semi-supervised learning and noisy label learning. Despite the empirical evidence showing that semi-supervised labels improve the representations of contrastive learning, it remains unknown if noisy supervised information can be directly used in training instead of after manual denoising. Therefore, to explore the mechanical differences between semi-supervised and noisy-labeled information in helping contrastive learning, we establish a unified theoretical framework of contrastive learning under weak supervision. Specifically, we investigate the most intuitive paradigm of jointly training supervised and unsupervised contrastive losses. By translating the weakly supervised information into a similarity graph under the framework of spectral clustering based on the posterior probability of weak labels, we establish the downstream classification error bound. We prove that semi-supervised labels improve the downstream error bound whereas noisy labels have limited effects under such a paradigm. Our theoretical findings here provide new insights for the community to rethink the role of weak supervision in helping contrastive learning., Comment: Accepted to ICML2023

The maximum entropy encoding framework provides a unified perspective for many non-contrastive learning methods like SimSiam, Barlow Twins, and MEC. Inspired by this framework, we introduce Matrix-SSL, a novel approach that leverages matrix information theory to interpret the maximum entropy encoding loss as matrix uniformity loss. Furthermore, Matrix-SSL enhances the maximum entropy encoding method by seamlessly incorporating matrix alignment loss, directly aligning covariance matrices in different branches. Experimental results reveal that Matrix-SSL outperforms state-of-the-art methods on the ImageNet dataset under linear evaluation settings and on MS-COCO for transfer learning tasks. Specifically, when performing transfer learning tasks on MS-COCO, our method outperforms previous SOTA methods such as MoCo v2 and BYOL up to 3.3% with only 400 epochs compared to 800 epochs pre-training. We also try to introduce representation learning into the language modeling regime by fine-tuning a 7B model using matrix cross-entropy loss, with a margin of 3.1% on the GSM8K dataset over the standard cross-entropy loss. Code available at https://github.com/yifanzhang-pro/Matrix-SSL.

Self-Supervised Learning (SSL) is a paradigm that leverages unlabeled data for model training. Empirical studies show that SSL can achieve promising performance in distribution shift scenarios, where the downstream and training distributions differ. However, the theoretical understanding of its transferability remains limited. In this paper, we develop a theoretical framework to analyze the transferability of self-supervised contrastive learning, by investigating the impact of data augmentation on it. Our results reveal that the downstream performance of contrastive learning depends largely on the choice of data augmentation. Moreover, we show that contrastive learning fails to learn domain-invariant features, which limits its transferability. Based on these theoretical insights, we propose a novel method called Augmentation-robust Contrastive Learning (ArCL), which guarantees to learn domain-invariant features and can be easily integrated with existing contrastive learning algorithms. We conduct experiments on several datasets and show that ArCL significantly improves the transferability of contrastive learning., Comment: Accepted by ICLR 2023

Real-world large-scale datasets are both noisily labeled and class-imbalanced. The issues seriously hurt the generalization of trained models. It is hence significant to address the simultaneous incorrect labeling and class-imbalance, i.e., the problem of learning with noisy labels on long-tailed data. Previous works develop several methods for the problem. However, they always rely on strong assumptions that are invalid or hard to be checked in practice. In this paper, to handle the problem and address the limitations of prior works, we propose a representation calibration method RCAL. Specifically, RCAL works with the representations extracted by unsupervised contrastive learning. We assume that without incorrect labeling and class imbalance, the representations of instances in each class conform to a multivariate Gaussian distribution, which is much milder and easier to be checked. Based on the assumption, we recover underlying representation distributions from polluted ones resulting from mislabeled and class-imbalanced data. Additional data points are then sampled from the recovered distributions to help generalization. Moreover, during classifier training, representation learning takes advantage of representation robustness brought by contrastive learning, which further improves the classifier performance. We derive theoretical results to discuss the effectiveness of our representation calibration. Experiments on multiple benchmarks justify our claims and confirm the superiority of the proposed method., Comment: Accepted as an ICCV 2023 oral paper

Contrastive learning, especially self-supervised contrastive learning (SSCL), has achieved great success in extracting powerful features from unlabeled data. In this work, we contribute to the theoretical understanding of SSCL and uncover its connection to the classic data visualization method, stochastic neighbor embedding (SNE), whose goal is to preserve pairwise distances. From the perspective of preserving neighboring information, SSCL can be viewed as a special case of SNE with the input space pairwise similarities specified by data augmentation. The established correspondence facilitates deeper theoretical understanding of learned features of SSCL, as well as methodological guidelines for practical improvement. Specifically, through the lens of SNE, we provide novel analysis on domain-agnostic augmentations, implicit bias and robustness of learned features. To illustrate the practical advantage, we demonstrate that the modifications from SNE to $t$-SNE can also be adopted in the SSCL setting, achieving significant improvement in both in-distribution and out-of-distribution generalization., Comment: Accepted by ICLR 2023

Recently, self-supervised learning has attracted great attention, since it only requires unlabeled data for model training. Contrastive learning is one popular method for self-supervised learning and has achieved promising empirical performance. However, the theoretical understanding of its generalization ability is still limited. To this end, we define a kind of $(\sigma,\delta)$-measure to mathematically quantify the data augmentation, and then provide an upper bound of the downstream classification error rate based on the measure. It reveals that the generalization ability of contrastive self-supervised learning is related to three key factors: alignment of positive samples, divergence of class centers, and concentration of augmented data. The first two factors are properties of learned representations, while the third one is determined by pre-defined data augmentation. We further investigate two canonical contrastive losses, InfoNCE and cross-correlation, to show how they provably achieve the first two factors. Moreover, we conduct experiments to study the third factor, and observe a strong correlation between downstream performance and the concentration of augmented data., Comment: Accepted by ICLR 2023

Pretext-based self-supervised learning learns the semantic representation via a handcrafted pretext task over unlabeled data and then uses the learned representation for downstream tasks, which effectively reduces the sample complexity of downstream tasks under Conditional Independence (CI) condition. However, the downstream sample complexity gets much worse if the CI condition does not hold. One interesting question is whether we can make the CI condition hold by using downstream data to refine the unlabeled data to boost self-supervised learning. At first glance, one might think that seeing downstream data in advance would always boost the downstream performance. However, we show that it is not intuitively true and point out that in some cases, it hurts the final performance instead. In particular, we prove both model-free and model-dependent lower bounds of the number of downstream samples used for data refinement. Moreover, we conduct various experiments on both synthetic and real-world datasets to verify our theoretical results., Comment: Accepted by AISTATS 2022

Graph Convolutional Network (GCN) is an emerging technique for information retrieval (IR) applications. While GCN assumes the homophily property of a graph, real-world graphs are never perfect: the local structure of a node may contain discrepancy, e.g., the labels of a node's neighbors could vary. This pushes us to consider the discrepancy of local structure in GCN modeling. Existing work approaches this issue by introducing an additional module such as graph attention, which is expected to learn the contribution of each neighbor. However, such module may not work reliably as expected, especially when there lacks supervision signal, e.g., when the labeled data is small. Moreover, existing methods focus on modeling the nodes in the training data, and never consider the local structure discrepancy of testing nodes. This work focuses on the local structure discrepancy issue for testing nodes, which has received little scrutiny. From a novel perspective of causality, we investigate whether a GCN should trust the local structure of a testing node when predicting its label. To this end, we analyze the working mechanism of GCN with causal graph, estimating the causal effect of a node's local structure for the prediction. The idea is simple yet effective: given a trained GCN model, we first intervene the prediction by blocking the graph structure; we then compare the original prediction with the intervened prediction to assess the causal effect of the local structure on the prediction. Through this way, we can eliminate the impact of local structure discrepancy and make more accurate prediction. Extensive experiments on seven node classification datasets show that our method effectively enhances the inference stage of GCN., Comment: Accepted by SIGIR'21

In recent years, a variety of normalization methods have been proposed to help train neural networks, such as batch normalization (BN), layer normalization (LN), weight normalization (WN), group normalization (GN), etc. However, mathematical tools to analyze all these normalization methods are lacking. In this paper, we first propose a lemma to define some necessary tools. Then, we use these tools to make a deep analysis on popular normalization methods and obtain the following conclusions: 1) Most of the normalization methods can be interpreted in a unified framework, namely normalizing pre-activations or weights onto a sphere; 2) Since most of the existing normalization methods are scaling invariant, we can conduct optimization on a sphere with scaling symmetry removed, which can help stabilize the training of network; 3) We prove that training with these normalization methods can make the norm of weights increase, which could cause adversarial vulnerability as it amplifies the attack. Finally, a series of experiments are conducted to verify these claims., Comment: Accepted by AAAI 2020

We study locally differentially private (LDP) bandits learning in this paper. First, we propose simple black-box reduction frameworks that can solve a large family of context-free bandits learning problems with LDP guarantee. Based on our frameworks, we can improve previous best results for private bandits learning with one-point feedback, such as private Bandits Convex Optimization, and obtain the first result for Bandits Convex Optimization (BCO) with multi-point feedback under LDP. LDP guarantee and black-box nature make our frameworks more attractive in real applications compared with previous specifically designed and relatively weaker differentially private (DP) context-free bandits algorithms. Further, we extend our $(\varepsilon, \delta)$-LDP algorithm to Generalized Linear Bandits, which enjoys a sub-linear regret $\tilde{O}(T^{3/4}/\varepsilon)$ and is conjectured to be nearly optimal. Note that given the existing $\Omega(T)$ lower bound for DP contextual linear bandits (Shariff & Sheffe, 2018), our result shows a fundamental difference between LDP and DP contextual bandits learning., Comment: Accepted by NeurIPS 2020

Few-shot learning (FSL) has attracted increasing attention in recent years but remains challenging, due to the intrinsic difficulty in learning to generalize from a few examples. This paper proposes an adaptive margin principle to improve the generalization ability of metric-based meta-learning approaches for few-shot learning problems. Specifically, we first develop a class-relevant additive margin loss, where semantic similarity between each pair of classes is considered to separate samples in the feature embedding space from similar classes. Further, we incorporate the semantic context among all classes in a sampled training task and develop a task-relevant additive margin loss to better distinguish samples from different classes. Our adaptive margin method can be easily extended to a more realistic generalized FSL setting. Extensive experiments demonstrate that the proposed method can boost the performance of current metric-based meta-learning approaches, under both the standard FSL and generalized FSL settings., Comment: Accepted by CVPR 2020

Nowadays model uncertainty has become one of the most important problems in both academia and industry. In this paper, we mainly consider the scenario in which we have a common model set used for model averaging instead of selecting a single final model via a model selection procedure to account for this model's uncertainty to improve the reliability and accuracy of inferences. Here one main challenge is to learn the prior over the model set. To tackle this problem, we propose two data-based algorithms to get proper priors for model averaging. One is for meta-learner, the analysts should use historical similar tasks to extract the information about the prior. The other one is for base-learner, a subsampling method is used to deal with the data step by step. Theoretically, an upper bound of risk for our algorithm is presented to guarantee the performance of the worst situation. In practice, both methods perform well in simulations and real data studies, especially with poor-quality data., Comment: Accepted by AAAI 2020

Graph representation learning is of paramount importance for a variety of graph analytical tasks, ranging from node classification to community detection. Recently, graph convolutional networks (GCNs) have been successfully applied for graph representation learning. These GCNs generate node representation by aggregating features from the neighborhoods, which follows the "neighborhood aggregation" scheme. In spite of having achieved promising performance on various tasks, existing GCN-based models have difficulty in well capturing complicated non-linearity of graph data. In this paper, we first theoretically prove that coefficients of the neighborhood interacting terms are relatively small in current models, which explains why GCNs barely outperforms linear models. Then, in order to better capture the complicated non-linearity of graph data, we present a novel GraphAIR framework which models the neighborhood interaction in addition to neighborhood aggregation. Comprehensive experiments conducted on benchmark tasks including node classification and link prediction using public datasets demonstrate the effectiveness of the proposed method., Comment: 12 pages, accepted to Pattern Recognition

Recently, there has been a growing interest in automating the process of neural architecture design, and the Differentiable Architecture Search (DARTS) method makes the process available within a few GPU days. However, the performance of DARTS is often observed to collapse when the number of search epochs becomes large. Meanwhile, lots of "{\em skip-connect}s" are found in the selected architectures. In this paper, we claim that the cause of the collapse is that there exists overfitting in the optimization of DARTS. Therefore, we propose a simple and effective algorithm, named "DARTS+", to avoid the collapse and improve the original DARTS, by "early stopping" the search procedure when meeting a certain criterion. We also conduct comprehensive experiments on benchmark datasets and different search spaces and show the effectiveness of our DARTS+ algorithm, and DARTS+ achieves $2.32\%$ test error on CIFAR10, $14.87\%$ on CIFAR100, and $23.7\%$ on ImageNet. We further remark that the idea of "early stopping" is implicitly included in some existing DARTS variants by manually setting a small number of search epochs, while we give an {\em explicit} criterion for "early stopping".

In this paper, we propose to tackle the challenging few-shot learning (FSL) problem by learning global class representations using both base and novel class training samples. In each training episode, an episodic class mean computed from a support set is registered with the global representation via a registration module. This produces a registered global class representation for computing the classification loss using a query set. Though following a similar episodic training pipeline as existing meta learning based approaches, our method differs significantly in that novel class training samples are involved in the training from the beginning. To compensate for the lack of novel class training samples, an effective sample synthesis strategy is developed to avoid overfitting. Importantly, by joint base-novel class training, our approach can be easily extended to a more practical yet challenging FSL setting, i.e., generalized FSL, where the label space of test data is extended to both base and novel classes. Extensive experiments show that our approach is effective for both of the two FSL settings., Comment: Accepted by ICCV2019

We introduce the community exploration problem that has many real-world applications such as online advertising. In the problem, an explorer allocates limited budget to explore communities so as to maximize the number of members he could meet. We provide a systematic study of the community exploration problem, from offline optimization to online learning. For the offline setting where the sizes of communities are known, we prove that the greedy methods for both of non-adaptive exploration and adaptive exploration are optimal. For the online setting where the sizes of communities are not known and need to be learned from the multi-round explorations, we propose an `upper confidence' like algorithm that achieves the logarithmic regret bounds. By combining the feedback from different rounds, we can achieve a constant regret bound., Comment: full version of the nips'18 paper

Recurrent Neural Networks (RNNs) have been widely used in processing natural language tasks and achieve huge success. Traditional RNNs usually treat each token in a sentence uniformly and equally. However, this may miss the rich semantic structure information of a sentence, which is useful for understanding natural languages. Since semantic structures such as word dependence patterns are not parameterized, it is a challenge to capture and leverage structure information. In this paper, we propose an improved variant of RNN, Multi-Channel RNN (MC-RNN), to dynamically capture and leverage local semantic structure information. Concretely, MC-RNN contains multiple channels, each of which represents a local dependence pattern at a time. An attention mechanism is introduced to combine these patterns at each step, according to the semantic information. Then we parameterize structure information by adaptively selecting the most appropriate connection structures among channels. In this way, diverse local structures and dependence patterns in sentences can be well captured by MC-RNN. To verify the effectiveness of MC-RNN, we conduct extensive experiments on typical natural language processing tasks, including neural machine translation, abstractive summarization, and language modeling. Experimental results on these tasks all show significant improvements of MC-RNN over current top systems.

We study the Combinatorial Pure Exploration problem with Continuous and Separable reward functions (CPE-CS) in the stochastic multi-armed bandit setting. In a CPE-CS instance, we are given several stochastic arms with unknown distributions, as well as a collection of possible decisions. Each decision has a reward according to the distributions of arms. The goal is to identify the decision with the maximum reward, using as few arm samples as possible. The problem generalizes the combinatorial pure exploration problem with linear rewards, which has attracted significant attention in recent years. In this paper, we propose an adaptive learning algorithm for the CPE-CS problem, and analyze its sample complexity. In particular, we introduce a new hardness measure called the consistent optimality hardness, and give both the upper and lower bounds of sample complexity. Moreover, we give examples to demonstrate that our solution has the capacity to deal with non-linear reward functions., Comment: conference version accepted by IJCAI-ECAI-18

In this paper, we study the Multi-Round Influence Maximization (MRIM) problem, where influence propagates in multiple rounds independently from possibly different seed sets, and the goal is to select seeds for each round to maximize the expected number of nodes that are activated in at least one round. MRIM problem models the viral marketing scenarios in which advertisers conduct multiple rounds of viral marketing to promote one product. We consider two different settings: 1) the non-adaptive MRIM, where the advertiser needs to determine the seed sets for all rounds at the very beginning, and 2) the adaptive MRIM, where the advertiser can select seed sets adaptively based on the propagation results in the previous rounds. For the non-adaptive setting, we design two algorithms that exhibit an interesting tradeoff between efficiency and effectiveness: a cross-round greedy algorithm that selects seeds at a global level and achieves $1/2 - \varepsilon$ approximation ratio, and a within-round greedy algorithm that selects seeds round by round and achieves $1-e^{-(1-1/e)}-\varepsilon \approx 0.46 - \varepsilon$ approximation ratio but saves running time by a factor related to the number of rounds. For the adaptive setting, we design an adaptive algorithm that guarantees $1-e^{-(1-1/e)}-\varepsilon$ approximation to the adaptive optimal solution. In all cases, we further design scalable algorithms based on the reverse influence sampling approach and achieve near-linear running time. We conduct experiments on several real-world networks and demonstrate that our algorithms are effective for the MRIM task., Comment: Conference version accepted by KDD-18