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Bi-level optimization has achieved considerable success in contemporary machine learning applications, especially for given proper hyperparameters. However, due to the two-level optimization structure, commonly, researchers focus on two types of bi-level optimization methods: approximate implicit differentiation (AID)-based and iterative differentiation (ITD)-based approaches. ITD-based methods can be readily transformed into single-level optimization problems, facilitating the study of their generalization capabilities. In contrast, AID-based methods cannot be easily transformed similarly but must stay in the two-level structure, leaving their generalization properties enigmatic. In this paper, although the outer-level function is nonconvex, we ascertain the uniform stability of AID-based methods, which achieves similar results to a single-level nonconvex problem. We conduct a convergence analysis for a carefully chosen step size to maintain stability. Combining the convergence and stability results, we give the generalization ability of AID-based bi-level optimization methods. Furthermore, we carry out an ablation study of the parameters and assess the performance of these methods on real-world tasks. Our experimental results corroborate the theoretical findings, demonstrating the effectiveness and potential applications of these methods.

Online multi-task learning (OMTL) enhances streaming data processing by leveraging the inherent relations among multiple tasks. It can be described as an optimization problem in which a single loss function is defined for multiple tasks. Existing gradient-descent-based methods for this problem might suffer from gradient vanishing and poor conditioning issues. Furthermore, the centralized setting hinders their application to online parallel optimization, which is vital to big data analytics. Therefore, this study proposes a novel OMTL framework based on the alternating direction multiplier method (ADMM), a recent breakthrough in optimization suitable for the distributed computing environment because of its decomposable and easy-to-implement nature. The relations among multiple tasks are modeled dynamically to fit the constant changes in an online scenario. In a classical distributed computing architecture with a central server, the proposed OMTL algorithm with the ADMM optimizer outperforms SGD-based approaches in terms of accuracy and efficiency. Because the central server might become a bottleneck when the data scale grows, we further tailor the algorithm to a decentralized setting, so that each node can work by only exchanging information with local neighbors. Experimental results on a synthetic and several real-world datasets demonstrate the efficiency of our methods., Comment: Accpeted by Neurocomputing

Diffusion Language Models (DLMs) have emerged as a promising new paradigm for text generative modeling, potentially addressing limitations of autoregressive (AR) models. However, current DLMs have been studied at a smaller scale compared to their AR counterparts and lack fair comparison on language modeling benchmarks. Additionally, training diffusion models from scratch at scale remains challenging. Given the prevalence of open-source AR language models, we propose adapting these models to build text diffusion models. We demonstrate connections between AR and diffusion modeling objectives and introduce a simple continual pre-training approach for training diffusion models. Through systematic evaluation on language modeling, reasoning, and commonsense benchmarks, we show that we can convert AR models ranging from 127M to 7B parameters (GPT2 and LLaMA) into diffusion models DiffuGPT and DiffuLLaMA, using less than 200B tokens for training. Our experimental results reveal that these models outperform earlier DLMs and are competitive with their AR counterparts. We release a suite of DLMs (with 127M, 355M, and 7B parameters) capable of generating fluent text, performing in-context learning, filling in the middle without prompt re-ordering, and following instructions \url{https://github.com/HKUNLP/DiffuLLaMA}., Comment: 25 pages. Code: https://github.com/HKUNLP/DiffuLLaMA

Machine learning models must continuously self-adjust themselves for novel data distribution in the open world. As the predominant principle, entropy minimization (EM) has been proven to be a simple yet effective cornerstone in existing test-time adaption (TTA) methods. While unfortunately its fatal limitation (i.e., overconfidence) tends to result in model collapse. For this issue, we propose to Conservatively Minimize the Entropy (COME), which is a simple drop-in replacement of traditional EM to elegantly address the limitation. In essence, COME explicitly models the uncertainty by characterizing a Dirichlet prior distribution over model predictions during TTA. By doing so, COME naturally regularizes the model to favor conservative confidence on unreliable samples. Theoretically, we provide a preliminary analysis to reveal the ability of COME in enhancing the optimization stability by introducing a data-adaptive lower bound on the entropy. Empirically, our method achieves state-of-the-art performance on commonly used benchmarks, showing significant improvements in terms of classification accuracy and uncertainty estimation under various settings including standard, life-long and open-world TTA, i.e., up to $34.5\%$ improvement on accuracy and $15.1\%$ on false positive rate., Comment: Ongoing work

Large Language Models (LLMs) are implicit troublemakers. While they provide valuable insights and assist in problem-solving, they can also potentially serve as a resource for malicious activities. Implementing safety alignment could mitigate the risk of LLMs generating harmful responses. We argue that: even when an LLM appears to successfully block harmful queries, there may still be hidden vulnerabilities that could act as ticking time bombs. To identify these underlying weaknesses, we propose to use a cost value model as both a detector and an attacker. Trained on external or self-generated harmful datasets, the cost value model could successfully influence the original safe LLM to output toxic content in decoding process. For instance, LLaMA-2-chat 7B outputs 39.18% concrete toxic content, along with only 22.16% refusals without any harmful suffixes. These potential weaknesses can then be exploited via prompt optimization such as soft prompts on images. We name this decoding strategy: Jailbreak Value Decoding (JVD), emphasizing that seemingly secure LLMs may not be as safe as we initially believe. They could be used to gather harmful data or launch covert attacks.

While Large Vision-Language Models (LVLMs) have rapidly advanced in recent years, the prevalent issue known as the `hallucination' problem has emerged as a significant bottleneck, hindering their real-world deployments. Existing methods mitigate this issue mainly from two perspectives: One approach leverages extra knowledge like robust instruction tuning LVLMs with curated datasets or employing auxiliary analysis networks, which inevitable incur additional costs. Another approach, known as contrastive decoding, induces hallucinations by manually disturbing the vision or instruction raw inputs and mitigates them by contrasting the outputs of the disturbed and original LVLMs. However, these approaches rely on empirical holistic input disturbances and double the inference cost. To avoid these issues, we propose a simple yet effective method named Self-Introspective Decoding (SID). Our empirical investigation reveals that pretrained LVLMs can introspectively assess the importance of vision tokens based on preceding vision and text (both instruction and generated) tokens. We develop the Context and Text-aware Token Selection (CT2S) strategy, which preserves only unimportant vision tokens after early layers of LVLMs to adaptively amplify text-informed hallucination during the auto-regressive decoding. This approach ensures that multimodal knowledge absorbed in the early layers induces multimodal contextual rather than aimless hallucinations. Subsequently, the original token logits subtract the amplified vision-and-text association hallucinations, guiding LVLMs decoding faithfully. Extensive experiments illustrate SID generates less-hallucination and higher-quality texts across various metrics, without extra knowledge and much additional computation burdens.

Multivariate time series prediction is widely used in daily life, which poses significant challenges due to the complex correlations that exist at multi-grained levels. Unfortunately, the majority of current time series prediction models fail to simultaneously learn the correlations of multivariate time series at multi-grained levels, resulting in suboptimal performance. To address this, we propose a Multi-Grained Correlations-based Prediction (MGCP) Network, which simultaneously considers the correlations at three granularity levels to enhance prediction performance. Specifically, MGCP utilizes Adaptive Fourier Neural Operators and Graph Convolutional Networks to learn the global spatiotemporal correlations and inter-series correlations, enabling the extraction of potential features from multivariate time series at fine-grained and medium-grained levels. Additionally, MGCP employs adversarial training with an attention mechanism-based predictor and conditional discriminator to optimize prediction results at coarse-grained level, ensuring high fidelity between the generated forecast results and the actual data distribution. Finally, we compare MGCP with several state-of-the-art time series prediction algorithms on real-world benchmark datasets, and our results demonstrate the generality and effectiveness of the proposed model.

Federated continual learning (FCL) has received increasing attention due to its potential in handling real-world streaming data, characterized by evolving data distributions and varying client classes over time. The constraints of storage limitations and privacy concerns confine local models to exclusively access the present data within each learning cycle. Consequently, this restriction induces performance degradation in model training on previous data, termed "catastrophic forgetting". However, existing FCL approaches need to identify or know changes in data distribution, which is difficult in the real world. To release these limitations, this paper directs attention to a broader continuous framework. Within this framework, we introduce Federated Bayesian Neural Network (FedBNN), a versatile and efficacious framework employing a variational Bayesian neural network across all clients. Our method continually integrates knowledge from local and historical data distributions into a single model, adeptly learning from new data distributions while retaining performance on historical distributions. We rigorously evaluate FedBNN's performance against prevalent methods in federated learning and continual learning using various metrics. Experimental analyses across diverse datasets demonstrate that FedBNN achieves state-of-the-art results in mitigating forgetting.

Test-time adaptation has proven effective in adapting a given trained model to unseen test samples with potential distribution shifts. However, in real-world scenarios, models are usually deployed on resource-limited devices, e.g., FPGAs, and are often quantized and hard-coded with non-modifiable parameters for acceleration. In light of this, existing methods are often infeasible since they heavily depend on computation-intensive backpropagation for model updating that may be not supported. To address this, we propose a test-time Forward-Optimization Adaptation (FOA) method. In FOA, we seek to solely learn a newly added prompt (as model's input) via a derivative-free covariance matrix adaptation evolution strategy. To make this strategy work stably under our online unsupervised setting, we devise a novel fitness function by measuring test-training statistic discrepancy and model prediction entropy. Moreover, we design an activation shifting scheme that directly tunes the model activations for shifted test samples, making them align with the source training domain, thereby further enhancing adaptation performance. Without using any backpropagation and altering model weights, FOA runs on quantized 8-bit ViT outperforms gradient-based TENT on full-precision 32-bit ViT, while achieving an up to 24-fold memory reduction on ImageNet-C., Comment: 18 pages, 4 figures, 17 tables, accepted by International Conference on Machine Learning

Test-time adaptation (TTA) seeks to tackle potential distribution shifts between training and test data by adapting a given model w.r.t. any test sample. Although recent TTA has shown promising performance, we still face two key challenges: 1) prior methods perform backpropagation for each test sample, resulting in unbearable optimization costs to many applications; 2) while existing TTA can significantly improve the test performance on out-of-distribution data, they often suffer from severe performance degradation on in-distribution data after TTA (known as forgetting). To this end, we have proposed an Efficient Anti-Forgetting Test-Time Adaptation (EATA) method which develops an active sample selection criterion to identify reliable and non-redundant samples for test-time entropy minimization. To alleviate forgetting, EATA introduces a Fisher regularizer estimated from test samples to constrain important model parameters from drastic changes. However, in EATA, the adopted entropy loss consistently assigns higher confidence to predictions even for samples that are underlying uncertain, leading to overconfident predictions. To tackle this, we further propose EATA with Calibration (EATA-C) to separately exploit the reducible model uncertainty and the inherent data uncertainty for calibrated TTA. Specifically, we measure the model uncertainty by the divergence between predictions from the full network and its sub-networks, on which we propose a divergence loss to encourage consistent predictions instead of overconfident ones. To further recalibrate prediction confidence, we utilize the disagreement among predicted labels as an indicator of the data uncertainty, and then devise a min-max entropy regularizer to selectively increase and decrease prediction confidence for different samples. Experiments on image classification and semantic segmentation verify the effectiveness of our methods., Comment: 20 pages, 14 tables, 11 figures. arXiv admin note: substantial text overlap with arXiv:2204.02610

Vision-language foundation models have exhibited remarkable success across a multitude of downstream tasks due to their scalability on extensive image-text paired data. However, these models also display significant limitations when applied to downstream tasks, such as fine-grained image classification, as a result of ``decision shortcuts'' that hinder their generalization capabilities. In this work, we find that the CLIP model possesses a rich set of features, encompassing both \textit{desired invariant causal features} and \textit{undesired decision shortcuts}. Moreover, the underperformance of CLIP on downstream tasks originates from its inability to effectively utilize pre-trained features in accordance with specific task requirements. To address this challenge, we propose a simple yet effective method, Spurious Feature Eraser (SEraser), to alleviate the decision shortcuts by erasing the spurious features. Specifically, we introduce a test-time prompt tuning paradigm that optimizes a learnable prompt, thereby compelling the model to exploit invariant features while disregarding decision shortcuts during the inference phase. The proposed method effectively alleviates excessive dependence on potentially misleading spurious information. We conduct comparative analysis of the proposed method against various approaches which validates the significant superiority.

Self-alignment is an effective way to reduce the cost of human annotation while ensuring promising model capability. However, most current methods complete the data collection and training steps in a single round, which may overlook the continuously improving ability of self-aligned models. This gives rise to a key query: What if we do multi-time bootstrapping self-alignment? Does this strategy enhance model performance or lead to rapid degradation? In this paper, our pioneering exploration delves into the impact of bootstrapping self-alignment on large language models. Our findings reveal that bootstrapping self-alignment markedly surpasses the single-round approach, by guaranteeing data diversity from in-context learning. To further exploit the capabilities of bootstrapping, we investigate and adjust the training order of data, which yields improved performance of the model. Drawing on these findings, we propose Step-On-Feet Tuning (SOFT) which leverages model's continuously enhanced few-shot ability to boost zero or one-shot performance. Based on easy-to-hard training recipe, we propose SOFT+ which further boost self-alignment's performance. Our experiments demonstrate the efficiency of SOFT (SOFT+) across various classification and generation tasks, highlighting the potential of bootstrapping self-alignment on continually enhancing model alignment performance.

Learning neural subset selection tasks, such as compound selection in AI-aided drug discovery, have become increasingly pivotal across diverse applications. The existing methodologies in the field primarily concentrate on constructing models that capture the relationship between utility function values and subsets within their respective supersets. However, these approaches tend to overlook the valuable information contained within the superset when utilizing neural networks to model set functions. In this work, we address this oversight by adopting a probabilistic perspective. Our theoretical findings demonstrate that when the target value is conditioned on both the input set and subset, it is essential to incorporate an \textit{invariant sufficient statistic} of the superset into the subset of interest for effective learning. This ensures that the output value remains invariant to permutations of the subset and its corresponding superset, enabling identification of the specific superset from which the subset originated. Motivated by these insights, we propose a simple yet effective information aggregation module designed to merge the representations of subsets and supersets from a permutation invariance perspective. Comprehensive empirical evaluations across diverse tasks and datasets validate the enhanced efficacy of our approach over conventional methods, underscoring the practicality and potency of our proposed strategies in real-world contexts.

Text watermarking has emerged as a pivotal technique for identifying machine-generated text. However, existing methods often rely on arbitrary vocabulary partitioning during decoding to embed watermarks, which compromises the availability of suitable tokens and significantly degrades the quality of responses. This study assesses the impact of watermarking on different capabilities of large language models (LLMs) from a cognitive science lens. Our finding highlights a significant disparity; knowledge recall and logical reasoning are more adversely affected than language generation. These results suggest a more profound effect of watermarking on LLMs than previously understood. To address these challenges, we introduce Watermarking with Mutual Exclusion (WatME), a novel approach leveraging linguistic prior knowledge of inherent lexical redundancy in LLM vocabularies to seamlessly integrate watermarks. Specifically, WatME dynamically optimizes token usage during the decoding process by applying a mutually exclusive rule to the identified lexical redundancies. This strategy effectively prevents the unavailability of appropriate tokens and preserves the expressive power of LLMs. We provide both theoretical analysis and empirical evidence showing that WatME effectively preserves the diverse capabilities of LLMs while ensuring watermark detectability., Comment: Accepted to ACL 2024 main conference

This paper explores the open research problem of understanding the social behaviors of LLM-based agents. Using Avalon as a testbed, we employ system prompts to guide LLM agents in gameplay. While previous studies have touched on gameplay with LLM agents, research on their social behaviors is lacking. We propose a novel framework, tailored for Avalon, features a multi-agent system facilitating efficient communication and interaction. We evaluate its performance based on game success and analyze LLM agents' social behaviors. Results affirm the framework's effectiveness in creating adaptive agents and suggest LLM-based agents' potential in navigating dynamic social interactions. By examining collaboration and confrontation behaviors, we offer insights into this field's research and applications. Our code is publicly available at https://github.com/3DAgentWorld/LLM-Game-Agent., Comment: Accepted by EMNLP 2024

Predicting the docking between proteins and ligands is a crucial and challenging task for drug discovery. However, traditional docking methods mainly rely on scoring functions, and deep learning-based docking approaches usually neglect the 3D spatial information of proteins and ligands, as well as the graph-level features of ligands, which limits their performance. To address these limitations, we propose an equivariant transformer neural network for protein-ligand docking pose prediction. Our approach involves the fusion of ligand graph-level features by feature processing, followed by the learning of ligand and protein representations using our proposed TAMformer module. Additionally, we employ an iterative optimization approach based on the predicted distance matrix to generate refined ligand poses. The experimental results on real datasets show that our model can achieve state-of-the-art performance.

Nowadays, billions of people engage in communication and express their opinions on the internet daily. Unfortunately, not all of these expressions are friendly or compliant, making content moderation an indispensable task. A common approach is to use a discriminative model to classify the content, but this method often requires strict data engineering, otherwise it will face unacceptable overfitting. With the successful development of Large Language Models (LLMs) in recent years, LLM-based methods have become a feasible solution for handling tasks in various domains. Thanks to the knowledge of the foundation models, we can develop more robust privately deployed models with limited data via fine-tuning these foundation models. Moreover, as a generative model, it can provide detailed analysis of the review process, enhancing interpretability. In this paper, we introduce how to fine-tune a LLM model that can be privately deployed for content moderation. Specifically, we discuss the differences between discriminative and generative models using content moderation as an example. Additionally, we reveal that incorporating reasoning processes during the fine-tuning of LLMs can effectively alleviate overfitting, even if the model is not allowed to directly output reasoning processes during deployment. We present a complete process, from data collection and construction to model training and overfitting elimination, for fine-tuning LLMs in vertical domain deployments. We report the entire research process and the key findings in this paper, hoping to provide valuable experience for researchers who are fine-tuning privately deployed models in their domain-specific research.

The swift advancement in the scales and capabilities of Large Language Models (LLMs) positions them as promising tools for a variety of downstream tasks. In addition to the pursuit of better performance and the avoidance of violent feedback on a certain prompt, to ensure the responsibility of the LLM, much attention is drawn to the robustness of LLMs. However, existing evaluation methods mostly rely on traditional question answering datasets with predefined supervised labels, which do not align with the superior generation capabilities of contemporary LLMs. To address this issue, we propose a novel rational evaluation approach that leverages pre-trained reward models as diagnostic tools to evaluate the longer conversation generated from more challenging open questions by LLMs, which we refer to as the Reward Model for Reasonable Robustness Evaluation (TREvaL). Longer conversations manifest the comprehensive grasp of language models in terms of their proficiency in understanding questions, a capability not entirely encompassed by individual words or letters, which may exhibit oversimplification and inherent biases. Our extensive empirical experiments demonstrate that TREvaL provides an innovative method for evaluating the robustness of an LLM. Furthermore, our results demonstrate that LLMs frequently exhibit vulnerability to word-level perturbations that are commonplace in daily language usage. Notably, we are surprised to discover that robustness tends to decrease as fine-tuning (SFT and RLHF) is conducted. The code of TREval is available in https://github.com/Harry-mic/TREvaL.

Graph Neural Networks (GNNs) with equivariant properties have emerged as powerful tools for modeling complex dynamics of multi-object physical systems. However, their generalization ability is limited by the inadequate consideration of physical inductive biases: (1) Existing studies overlook the continuity of transitions among system states, opting to employ several discrete transformation layers to learn the direct mapping between two adjacent states; (2) Most models only account for first-order velocity information, despite the fact that many physical systems are governed by second-order motion laws. To incorporate these inductive biases, we propose the Second-order Equivariant Graph Neural Ordinary Differential Equation (SEGNO). Specifically, we show how the second-order continuity can be incorporated into GNNs while maintaining the equivariant property. Furthermore, we offer theoretical insights into SEGNO, highlighting that it can learn a unique trajectory between adjacent states, which is crucial for model generalization. Additionally, we prove that the discrepancy between this learned trajectory of SEGNO and the true trajectory is bounded. Extensive experiments on complex dynamical systems including molecular dynamics and motion capture demonstrate that our model yields a significant improvement over the state-of-the-art baselines.

Differentiable optimization has received a significant amount of attention due to its foundational role in the domain of machine learning based on neural networks. This paper proposes a differentiable layer, named Differentiable Frank-Wolfe Layer (DFWLayer), by rolling out the Frank-Wolfe method, a well-known optimization algorithm which can solve constrained optimization problems without projections and Hessian matrix computations, thus leading to an efficient way of dealing with large-scale convex optimization problems with norm constraints. Experimental results demonstrate that the DFWLayer not only attains competitive accuracy in solutions and gradients but also consistently adheres to constraints.

We propose an efficient deep learning method for single image defocus deblurring (SIDD) by further exploring inverse kernel properties. Although the current inverse kernel method, i.e., kernel-sharing parallel atrous convolution (KPAC), can address spatially varying defocus blurs, it has difficulty in handling large blurs of this kind. To tackle this issue, we propose a Residual and Recursive Kernel-sharing Atrous Convolution (R$^2$KAC). R$^2$KAC builds on a significant observation of inverse kernels, that is, successive use of inverse-kernel-based deconvolutions with fixed size helps remove unexpected large blurs but produces ringing artifacts. Specifically, on top of kernel-sharing atrous convolutions used to simulate multi-scale inverse kernels, R$^2$KAC applies atrous convolutions recursively to simulate a large inverse kernel. Specifically, on top of kernel-sharing atrous convolutions, R$^2$KAC stacks atrous convolutions recursively to simulate a large inverse kernel. To further alleviate the contingent effect of recursive stacking, i.e., ringing artifacts, we add identity shortcuts between atrous convolutions to simulate residual deconvolutions. Lastly, a scale recurrent module is embedded in the R$^2$KAC network, leading to SR-R$^2$KAC, so that multi-scale information from coarse to fine is exploited to progressively remove the spatially varying defocus blurs. Extensive experimental results show that our method achieves the state-of-the-art performance., Comment: Submitted to IEEE Transactions on Cybernetics on 2023-July-24

Reaction and retrosynthesis prediction are fundamental tasks in computational chemistry that have recently garnered attention from both the machine learning and drug discovery communities. Various deep learning approaches have been proposed to tackle these problems, and some have achieved initial success. In this survey, we conduct a comprehensive investigation of advanced deep learning-based models for reaction and retrosynthesis prediction. We summarize the design mechanisms, strengths, and weaknesses of state-of-the-art approaches. Then, we discuss the limitations of current solutions and open challenges in the problem itself. Finally, we present promising directions to facilitate future research. To our knowledge, this paper is the first comprehensive and systematic survey that seeks to provide a unified understanding of reaction and retrosynthesis prediction., Comment: Accepted as IJCAI 2023 Survey

With a long history of traditional Graph Anomaly Detection (GAD) algorithms and recently popular Graph Neural Networks (GNNs), it is still not clear (1) how they perform under a standard comprehensive setting, (2) whether GNNs can outperform traditional algorithms such as tree ensembles, and (3) how about their efficiency on large-scale graphs. In response, we introduce GADBench -- a benchmark tool dedicated to supervised anomalous node detection in static graphs. GADBench facilitates a detailed comparison across 29 distinct models on ten real-world GAD datasets, encompassing thousands to millions ($\sim$6M) nodes. Our main finding is that tree ensembles with simple neighborhood aggregation can outperform the latest GNNs tailored for the GAD task. We shed light on the current progress of GAD, setting a robust groundwork for subsequent investigations in this domain. GADBench is open-sourced at https://github.com/squareRoot3/GADBench., Comment: NeurIPS 2023 Datasets and Benchmarks Track camera ready version

In this paper, we propose the first fully push-forward-based distributional reinforcement learning algorithm, named PACER, which consists of a distributional critic, a stochastic actor and a sample-based encourager. Specifically, the push-forward operator is leveraged in both the critic and actor to model the return distributions and stochastic policies respectively, enabling them with equal modeling capability and thus enhancing the synergetic performance. Since it is infeasible to obtain the density function of the push-forward policies, novel sample-based regularizers are integrated in the encourager to incentivize efficient exploration and alleviate the risk of trapping into local optima. Moreover, a sample-based stochastic utility value policy gradient is established for the push-forward policy update, which circumvents the explicit demand of the policy density function in existing REINFORCE-based stochastic policy gradient. As a result, PACER fully utilizes the modeling capability of the push-forward operator and is able to explore a broader class of the policy space, compared with limited policy classes used in existing distributional actor critic algorithms (i.e. Gaussians). We validate the critical role of each component in our algorithm with extensive empirical studies. Experimental results demonstrate the superiority of our algorithm over the state-of-the-art.

Organic reaction prediction is a critical task in drug discovery. Recently, researchers have achieved non-autoregressive reaction prediction by modeling the redistribution of electrons, resulting in state-of-the-art top-1 accuracy, and enabling parallel sampling. However, the current non-autoregressive decoder does not satisfy two essential rules of electron redistribution modeling simultaneously: the electron-counting rule and the symmetry rule. This violation of the physical constraints of chemical reactions impairs model performance. In this work, we propose a new framework called that combines two doubly stochastic self-attention mappings to obtain electron redistribution predictions that follow both constraints. We further extend our solution to a general multi-head attention mechanism with augmented constraints. To achieve this, we apply Sinkhorn's algorithm to iteratively update self-attention mappings, which imposes doubly conservative constraints as additional informative priors on electron redistribution modeling. We theoretically demonstrate that our can simultaneously satisfy both rules, which the current decoder mechanism cannot do. Empirical results show that our approach consistently improves the predictive performance of non-autoregressive models and does not bring an unbearable additional computational cost., Comment: Accepted by IJCAI 2023

The rapid development of digital economy has led to the emergence of various black and shadow internet industries, which pose potential risks that can be identified and managed through digital risk management (DRM) that uses different techniques such as machine learning and deep learning. The evolution of DRM architecture has been driven by changes in data forms. However, the development of AI-generated content (AIGC) technology, such as ChatGPT and Stable Diffusion, has given black and shadow industries powerful tools to personalize data and generate realistic images and conversations for fraudulent activities. This poses a challenge for DRM systems to control risks from the source of data generation and to respond quickly to the fast-changing risk environment. This paper aims to provide a technical analysis of the challenges and opportunities of AIGC from upstream, midstream, and downstream paths of black/shadow industries and suggest future directions for improving existing risk control systems. The paper will explore the new black and shadow techniques triggered by generative AI technology and provide insights for building the next-generation DRM system.

The regulation of various cellular processes heavily relies on the protein complexes within a living cell, necessitating a comprehensive understanding of their three-dimensional structures to elucidate the underlying mechanisms. While neural docking techniques have exhibited promising outcomes in binary protein docking, the application of advanced neural architectures to multimeric protein docking remains uncertain. This study introduces SyNDock, an automated framework that swiftly assembles precise multimeric complexes within seconds, showcasing performance that can potentially surpass or be on par with recent advanced approaches. SyNDock possesses several appealing advantages not present in previous approaches. Firstly, SyNDock formulates multimeric protein docking as a problem of learning global transformations to holistically depict the placement of chain units of a complex, enabling a learning-centric solution. Secondly, SyNDock proposes a trainable two-step SE(3) algorithm, involving initial pairwise transformation and confidence estimation, followed by global transformation synchronization. This enables effective learning for assembling the complex in a globally consistent manner. Lastly, extensive experiments conducted on our proposed benchmark dataset demonstrate that SyNDock outperforms existing docking software in crucial performance metrics, including accuracy and runtime. For instance, it achieves a 4.5% improvement in performance and a remarkable millionfold acceleration in speed.

Subpopulation shift exists widely in many real-world applications, which refers to the training and test distributions that contain the same subpopulation groups but with different subpopulation proportions. Ignoring subpopulation shifts may lead to significant performance degradation and fairness concerns. Importance reweighting is a classical and effective way to handle the subpopulation shift. However, recent studies have recognized that most of these approaches fail to improve the performance especially when applied to over-parameterized neural networks which are capable of fitting any training samples. In this work, we propose a simple yet practical framework, called reweighted mixup (RMIX), to mitigate the overfitting issue in over-parameterized models by conducting importance weighting on the ''mixed'' samples. Benefiting from leveraging reweighting in mixup, RMIX allows the model to explore the vicinal space of minority samples more, thereby obtaining more robust model against subpopulation shift. When the subpopulation memberships are unknown, the training-trajectories-based uncertainty estimation is equipped in the proposed RMIX to flexibly characterize the subpopulation distribution. We also provide insightful theoretical analysis to verify that RMIX achieves better generalization bounds over prior works. Further, we conduct extensive empirical studies across a wide range of tasks to validate the effectiveness of the proposed method., Comment: Journal version of arXiv:2209.08928

Large language models have demonstrated surprising ability to perform in-context learning, i.e., these models can be directly applied to solve numerous downstream tasks by conditioning on a prompt constructed by a few input-output examples. However, prior research has shown that in-context learning can suffer from high instability due to variations in training examples, example order, and prompt formats. Therefore, the construction of an appropriate prompt is essential for improving the performance of in-context learning. In this paper, we revisit this problem from the view of predictive bias. Specifically, we introduce a metric to evaluate the predictive bias of a fixed prompt against labels or a given attributes. Then we empirically show that prompts with higher bias always lead to unsatisfactory predictive quality. Based on this observation, we propose a novel search strategy based on the greedy search to identify the near-optimal prompt for improving the performance of in-context learning. We perform comprehensive experiments with state-of-the-art mainstream models such as GPT-3 on various downstream tasks. Our results indicate that our method can enhance the model's in-context learning performance in an effective and interpretable manner.

Reinforcement learning (RL) has shown promise for decision-making tasks in real-world applications. One practical framework involves training parameterized policy models from an offline dataset and subsequently deploying them in an online environment. However, this approach can be risky since the offline training may not be perfect, leading to poor performance of the RL models that may take dangerous actions. To address this issue, we propose an alternative framework that involves a human supervising the RL models and providing additional feedback in the online deployment phase. We formalize this online deployment problem and develop two approaches. The first approach uses model selection and the upper confidence bound algorithm to adaptively select a model to deploy from a candidate set of trained offline RL models. The second approach involves fine-tuning the model in the online deployment phase when a supervision signal arrives. We demonstrate the effectiveness of these approaches for robot locomotion control and traffic light control tasks through empirical validation.

Test-time adaptation (TTA) has shown to be effective at tackling distribution shifts between training and testing data by adapting a given model on test samples. However, the online model updating of TTA may be unstable and this is often a key obstacle preventing existing TTA methods from being deployed in the real world. Specifically, TTA may fail to improve or even harm the model performance when test data have: 1) mixed distribution shifts, 2) small batch sizes, and 3) online imbalanced label distribution shifts, which are quite common in practice. In this paper, we investigate the unstable reasons and find that the batch norm layer is a crucial factor hindering TTA stability. Conversely, TTA can perform more stably with batch-agnostic norm layers, \ie, group or layer norm. However, we observe that TTA with group and layer norms does not always succeed and still suffers many failure cases. By digging into the failure cases, we find that certain noisy test samples with large gradients may disturb the model adaption and result in collapsed trivial solutions, \ie, assigning the same class label for all samples. To address the above collapse issue, we propose a sharpness-aware and reliable entropy minimization method, called SAR, for further stabilizing TTA from two aspects: 1) remove partial noisy samples with large gradients, 2) encourage model weights to go to a flat minimum so that the model is robust to the remaining noisy samples. Promising results demonstrate that SAR performs more stably over prior methods and is computationally efficient under the above wild test scenarios., Comment: accepted by International Conference on Learning Representations (ICLR) 2023 as Notable-Top-5%; 27 pages, 10 figures, 18 tables

Graph neural networks (GNNs) are popular weapons for modeling relational data. Existing GNNs are not specified for attribute-incomplete graphs, making missing attribute imputation a burning issue. Until recently, many works notice that GNNs are coupled with spectral concentration, which means the spectrum obtained by GNNs concentrates on a local part in spectral domain, e.g., low-frequency due to oversmoothing issue. As a consequence, GNNs may be seriously flawed for reconstructing graph attributes as graph spectral concentration tends to cause a low imputation precision. In this work, we present a regularized graph autoencoder for graph attribute imputation, named MEGAE, which aims at mitigating spectral concentration problem by maximizing the graph spectral entropy. Notably, we first present the method for estimating graph spectral entropy without the eigen-decomposition of Laplacian matrix and provide the theoretical upper error bound. A maximum entropy regularization then acts in the latent space, which directly increases the graph spectral entropy. Extensive experiments show that MEGAE outperforms all the other state-of-the-art imputation methods on a variety of benchmark datasets.

Binding affinity prediction of three-dimensional (3D) protein ligand complexes is critical for drug repositioning and virtual drug screening. Existing approaches transform a 3D protein-ligand complex to a two-dimensional (2D) graph, and then use graph neural networks (GNNs) to predict its binding affinity. However, the node and edge features of the 2D graph are extracted based on invariant local coordinate systems of the 3D complex. As a result, the method can not fully learn the global information of the complex, such as, the physical symmetry and the topological information of bonds. To address these issues, we propose a novel Equivariant Line Graph Network (ELGN) for affinity prediction of 3D protein ligand complexes. The proposed ELGN firstly adds a super node to the 3D complex, and then builds a line graph based on the 3D complex. After that, ELGN uses a new E(3)-equivariant network layer to pass the messages between nodes and edges based on the global coordinate system of the 3D complex. Experimental results on two real datasets demonstrate the effectiveness of ELGN over several state-of-the-art baselines.

In this paper, we investigate a novel problem of building contextual bandits in the vertical federated setting, i.e., contextual information is vertically distributed over different departments. This problem remains largely unexplored in the research community. To this end, we carefully design a customized encryption scheme named orthogonal matrix-based mask mechanism(O3M) for encrypting local contextual information while avoiding expensive conventional cryptographic techniques. We further apply the mechanism to two commonly-used bandit algorithms, LinUCB and LinTS, and instantiate two practical protocols for online recommendation under the vertical federated setting. The proposed protocols can perfectly recover the service quality of centralized bandit algorithms while achieving a satisfactory runtime efficiency, which is theoretically proved and analyzed in this paper. By conducting extensive experiments on both synthetic and real-world datasets, we show the superiority of the proposed method in terms of privacy protection and recommendation performance.

A promising paradigm for offline reinforcement learning (RL) is to constrain the learned policy to stay close to the dataset behaviors, known as policy constraint offline RL. However, existing works heavily rely on the purity of the data, exhibiting performance degradation or even catastrophic failure when learning from contaminated datasets containing impure trajectories of diverse levels. e.g., expert level, medium level, etc., while offline contaminated data logs exist commonly in the real world. To mitigate this, we first introduce gradient penalty over the learned value function to tackle the exploding Q-functions. We then relax the closeness constraints towards non-optimal actions with critic weighted constraint relaxation. Experimental results show that the proposed techniques effectively tame the non-optimal trajectories for policy constraint offline RL methods, evaluated on a set of contaminated D4RL Mujoco and Adroit datasets., Comment: 9 pages, under review

Designing feasible and effective architectures under diverse computational budgets, incurred by different applications/devices, is essential for deploying deep models in real-world applications. To achieve this goal, existing methods often perform an independent architecture search process for each target budget, which is very inefficient yet unnecessary. More critically, these independent search processes cannot share their learned knowledge (i.e., the distribution of good architectures) with each other and thus often result in limited search results. To address these issues, we propose a Pareto-aware Neural Architecture Generator (PNAG) which only needs to be trained once and dynamically produces the Pareto optimal architecture for any given budget via inference. To train our PNAG, we learn the whole Pareto frontier by jointly finding multiple Pareto optimal architectures under diverse budgets. Such a joint search algorithm not only greatly reduces the overall search cost but also improves the search results. Extensive experiments on three hardware platforms (i.e., mobile device, CPU, and GPU) show the superiority of our method over existing methods., Comment: 11 pages, 7 figures, journal version

Retrosynthetic planning aims to devise a complete multi-step synthetic route from starting materials to a target molecule. Current strategies use a decoupled approach of single-step retrosynthesis models and search algorithms, taking only the product as the input to predict the reactants for each planning step and ignoring valuable context information along the synthetic route. In this work, we propose a novel framework that utilizes context information for improved retrosynthetic planning. We view synthetic routes as reaction graphs and propose to incorporate context through three principled steps: encode molecules into embeddings, aggregate information over routes, and readout to predict reactants. Our approach is the first attempt to utilize in-context learning for retrosynthesis prediction in retrosynthetic planning. The entire framework can be efficiently optimized in an end-to-end fashion and produce more practical and accurate predictions. Comprehensive experiments demonstrate that by fusing in the context information over routes, our model significantly improves the performance of retrosynthetic planning over baselines that are not context-aware, especially for long synthetic routes. Code is available at https://github.com/SongtaoLiu0823/FusionRetro., Comment: Accepted by ICML 2023

Retrosynthesis is a major task for drug discovery. It is formulated as a graph-generating problem by many existing approaches. Specifically, these methods firstly identify the reaction center, and break target molecule accordingly to generate synthons. Reactants are generated by either adding atoms sequentially to synthon graphs or directly adding proper leaving groups. However, both two strategies suffer since adding atoms results in a long prediction sequence which increases generation difficulty, while adding leaving groups can only consider the ones in the training set which results in poor generalization. In this paper, we propose a novel end-to-end graph generation model for retrosynthesis prediction, which sequentially identifies the reaction center, generates the synthons, and adds motifs to the synthons to generate reactants. Since chemically meaningful motifs are bigger than atoms and smaller than leaving groups, our method enjoys lower prediction complexity than adding atoms and better generalization than adding leaving groups. Experiments on a benchmark dataset show that the proposed model significantly outperforms previous state-of-the-art algorithms., Comment: 16 pages, 3 figures

Subpopulation shift widely exists in many real-world machine learning applications, referring to the training and test distributions containing the same subpopulation groups but varying in subpopulation frequencies. Importance reweighting is a normal way to handle the subpopulation shift issue by imposing constant or adaptive sampling weights on each sample in the training dataset. However, some recent studies have recognized that most of these approaches fail to improve the performance over empirical risk minimization especially when applied to over-parameterized neural networks. In this work, we propose a simple yet practical framework, called uncertainty-aware mixup (UMIX), to mitigate the overfitting issue in over-parameterized models by reweighting the ''mixed'' samples according to the sample uncertainty. The training-trajectories-based uncertainty estimation is equipped in the proposed UMIX for each sample to flexibly characterize the subpopulation distribution. We also provide insightful theoretical analysis to verify that UMIX achieves better generalization bounds over prior works. Further, we conduct extensive empirical studies across a wide range of tasks to validate the effectiveness of our method both qualitatively and quantitatively. Code is available at https://github.com/TencentAILabHealthcare/UMIX., Comment: NeurIPS 2022

The last decade has witnessed a prosperous development of computational methods and dataset curation for AI-aided drug discovery (AIDD). However, real-world pharmaceutical datasets often exhibit highly imbalanced distribution, which is overlooked by the current literature but may severely compromise the fairness and generalization of machine learning applications. Motivated by this observation, we introduce ImDrug, a comprehensive benchmark with an open-source Python library which consists of 4 imbalance settings, 11 AI-ready datasets, 54 learning tasks and 16 baseline algorithms tailored for imbalanced learning. It provides an accessible and customizable testbed for problems and solutions spanning a broad spectrum of the drug discovery pipeline such as molecular modeling, drug-target interaction and retrosynthesis. We conduct extensive empirical studies with novel evaluation metrics, to demonstrate that the existing algorithms fall short of solving medicinal and pharmaceutical challenges in the data imbalance scenario. We believe that ImDrug opens up avenues for future research and development, on real-world challenges at the intersection of AIDD and deep imbalanced learning., Comment: 29 pages, 7 figures, 8 tables, a machine learning benchmark submission

Data explosion and an increase in model size drive the remarkable advances in large-scale machine learning, but also make model training time-consuming and model storage difficult. To address the above issues in the distributed model training setting which has high computation efficiency and less device limitation, there are still two main difficulties. On one hand, the communication costs for exchanging information, e.g., stochastic gradients among different workers, is a key bottleneck for distributed training efficiency. On the other hand, less parameter model is easy for storage and communication, but the risk of damaging the model performance. To balance the communication costs, model capacity and model performance simultaneously, we propose quantized composite mirror descent adaptive subgradient (QCMD adagrad) and quantized regularized dual average adaptive subgradient (QRDA adagrad) for distributed training. To be specific, we explore the combination of gradient quantization and sparse model to reduce the communication cost per iteration in distributed training. A quantized gradient-based adaptive learning rate matrix is constructed to achieve a balance between communication costs, accuracy, and model sparsity. Moreover, we theoretically find that a large quantization error brings in extra noise, which influences the convergence and sparsity of the model. Therefore, a threshold quantization strategy with a relatively small error is adopted in QCMD adagrad and QRDA adagrad to improve the signal-to-noise ratio and preserve the sparsity of the model. Both theoretical analyses and empirical results demonstrate the efficacy and efficiency of the proposed algorithms.

Recently, there has been a growing surge of interest in enabling machine learning systems to generalize well to Out-of-Distribution (OOD) data. Most efforts are devoted to advancing optimization objectives that regularize models to capture the underlying invariance; however, there often are compromises in the optimization process of these OOD objectives: i) Many OOD objectives have to be relaxed as penalty terms of Empirical Risk Minimization (ERM) for the ease of optimization, while the relaxed forms can weaken the robustness of the original objective; ii) The penalty terms also require careful tuning of the penalty weights due to the intrinsic conflicts between ERM and OOD objectives. Consequently, these compromises could easily lead to suboptimal performance of either the ERM or OOD objective. To address these issues, we introduce a multi-objective optimization (MOO) perspective to understand the OOD optimization process, and propose a new optimization scheme called PAreto Invariant Risk Minimization (PAIR). PAIR improves the robustness of OOD objectives by cooperatively optimizing with other OOD objectives, thereby bridging the gaps caused by the relaxations. Then PAIR approaches a Pareto optimal solution that trades off the ERM and OOD objectives properly. Extensive experiments on challenging benchmarks, WILDS, show that PAIR alleviates the compromises and yields top OOD performances., Comment: ICLR 2023, 50 pages, 58 figures

Graph contrastive learning (GCL) has attracted a surge of attention due to its superior performance for learning node/graph representations without labels. However, in practice, the underlying class distribution of unlabeled nodes for the given graph is usually imbalanced. This highly imbalanced class distribution inevitably deteriorates the quality of learned node representations in GCL. Indeed, we empirically find that most state-of-the-art GCL methods cannot obtain discriminative representations and exhibit poor performance on imbalanced node classification. Motivated by this observation, we propose a principled GCL framework on Imbalanced node classification (ImGCL), which automatically and adaptively balances the representations learned from GCL without labels. Specifically, we first introduce the online clustering based progressively balanced sampling (PBS) method with theoretical rationale, which balances the training sets based on pseudo-labels obtained from learned representations in GCL. We then develop the node centrality based PBS method to better preserve the intrinsic structure of graphs, by upweighting the important nodes of the given graph. Extensive experiments on multiple imbalanced graph datasets and imbalanced settings demonstrate the effectiveness of our proposed framework, which significantly improves the performance of the recent state-of-the-art GCL methods. Further experimental ablations and analyses show that the ImGCL framework consistently improves the representation quality of nodes in under-represented (tail) classes.