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High-throughput reaction condition (RC) screening is fundamental to chemical synthesis. However, current RC screening suffers from laborious and costly trial-and-error workflows. Traditional computer-aided synthesis planning (CASP) tools fail to find suitable RCs due to data sparsity and inadequate reaction representations. Nowadays, large language models (LLMs) are capable of tackling chemistry-related problems, such as molecule design, and chemical logic Q\&A tasks. However, LLMs have not yet achieved accurate predictions of chemical reaction conditions. Here, we present MM-RCR, a text-augmented multimodal LLM that learns a unified reaction representation from SMILES, reaction graphs, and textual corpus for chemical reaction recommendation (RCR). To train MM-RCR, we construct 1.2 million pair-wised Q\&A instruction datasets. Our experimental results demonstrate that MM-RCR achieves state-of-the-art performance on two open benchmark datasets and exhibits strong generalization capabilities on out-of-domain (OOD) and High-Throughput Experimentation (HTE) datasets. MM-RCR has the potential to accelerate high-throughput condition screening in chemical synthesis.

The rapid expansion of large foundation models within the pre-training and fine-tuning framework has underscored that larger models often yield better results. However, the scaling up of large foundation models has led to soaring costs in fine-tuning and parameter storage, rendering extensive adaptations impractical. This challenge has sparked the development of parameter-efficient fine-tuning (PEFT), which focuses on optimizing a select subset of parameters while keeping the rest fixed, significantly lowering computational and storage overheads. While recent years have witnessed a significant success in PEFT, a deep understanding of the fundamental principles behind these methods remains unexplored. To this end, here we take the first step to unify all approaches by dissecting them from a decomposition perspective. We initiate a comprehensive mathematical analysis of these methods, allowing us to delve deeply into their underlying mechanisms, and we explore the reasons behind the variations in performance among different techniques. Furthermore, inspired by our theoretical analysis, we introduce two novel PEFT methods alongside a simple yet effective framework designed to enhance the performance of PEFT techniques across various applications. Our empirical validations, conducted across multiple datasets, demonstrate the efficacy of these methods, showcasing both theoretical validity and practical performance improvements under the guidance of our analytical findings. We believe our work will deepen researchers' understanding of PEFT and other techniques, prompting further contemplation and advancing the research across the whole community., Comment: Codes in https://github.com/Chongjie-Si/Subspace-Tuning

Decoupling the illumination in 3D scenes is crucial for novel view synthesis and relighting. In this paper, we propose a novel method for representing a scene illuminated by a point light using a set of relightable 3D Gaussian points. Inspired by the Blinn-Phong model, our approach decomposes the scene into ambient, diffuse, and specular components, enabling the synthesis of realistic lighting effects. To facilitate the decomposition of geometric information independent of lighting conditions, we introduce a novel bilevel optimization-based meta-learning framework. The fundamental idea is to view the rendering tasks under various lighting positions as a multi-task learning problem, which our meta-learning approach effectively addresses by generalizing the learned Gaussian geometries not only across different viewpoints but also across diverse light positions. Experimental results demonstrate the effectiveness of our approach in terms of training efficiency and rendering quality compared to existing methods for free-viewpoint relighting.

Large-scale Vision-Language Models (VLMs) have demonstrated exceptional performance in natural vision tasks, motivating researchers across domains to explore domain-specific VLMs. However, the construction of powerful domain-specific VLMs demands vast amounts of annotated data, substantial electrical energy, and computing resources, primarily accessible to industry, yet hindering VLM research in academia. To address this challenge and foster sustainable and equitable VLM research, we present the Generalized Domain Prompt Learning (GDPL) framework. GDPL facilitates the transfer of VLMs' robust recognition capabilities from natural vision to specialized domains, without the need for extensive data or resources. By leveraging small-scale domain-specific foundation models and minimal prompt samples, GDPL empowers the language branch with domain knowledge through quaternion networks, uncovering cross-modal relationships between domain-specific vision features and natural vision-based contextual embeddings. Simultaneously, GDPL guides the vision branch into specific domains through hierarchical propagation of generated vision prompt features, grounded in well-matched vision-language relations. Furthermore, to fully harness the domain adaptation potential of VLMs, we introduce a novel low-rank adaptation approach. Extensive experiments across diverse domains like remote sensing, medical imaging, geology, Synthetic Aperture Radar, and fluid dynamics, validate the efficacy of GDPL, demonstrating its ability to achieve state-of-the-art domain recognition performance in a prompt learning paradigm. Our framework paves the way for sustainable and inclusive VLM research, transcending the barriers between academia and industry.

Motivation: Retrosynthesis planning poses a formidable challenge in the organic chemical industry. Single-step retrosynthesis prediction, a crucial step in the planning process, has witnessed a surge in interest in recent years due to advancements in AI for science. Various deep learning-based methods have been proposed for this task in recent years, incorporating diverse levels of additional chemical knowledge dependency. Results: This paper introduces UAlign, a template-free graph-to-sequence pipeline for retrosynthesis prediction. By combining graph neural networks and Transformers, our method can more effectively leverage the inherent graph structure of molecules. Based on the fact that the majority of molecule structures remain unchanged during a chemical reaction, we propose a simple yet effective SMILES alignment technique to facilitate the reuse of unchanged structures for reactant generation. Extensive experiments show that our method substantially outperforms state-of-the-art template-free and semi-template-based approaches. Importantly, our template-free method achieves effectiveness comparable to, or even surpasses, established powerful template-based methods. Scientific contribution: We present a novel graph-to-sequence template-free retrosynthesis prediction pipeline that overcomes the limitations of Transformer-based methods in molecular representation learning and insufficient utilization of chemical information. We propose an unsupervised learning mechanism for establishing product-atom correspondence with reactant SMILES tokens, achieving even better results than supervised SMILES alignment methods. Extensive experiments demonstrate that UAlign significantly outperforms state-of-the-art template-free methods and rivals or surpasses template-based approaches, with up to 5\% (top-5) and 5.4\% (top-10) increased accuracy over the strongest baseline.

Precipitation nowcasting based on radar data plays a crucial role in extreme weather prediction and has broad implications for disaster management. Despite progresses have been made based on deep learning, two key challenges of precipitation nowcasting are not well-solved: (i) the modeling of complex precipitation system evolutions with different scales, and (ii) accurate forecasts for extreme precipitation. In this work, we propose CasCast, a cascaded framework composed of a deterministic and a probabilistic part to decouple the predictions for mesoscale precipitation distributions and small-scale patterns. Then, we explore training the cascaded framework at the high resolution and conducting the probabilistic modeling in a low dimensional latent space with a frame-wise-guided diffusion transformer for enhancing the optimization of extreme events while reducing computational costs. Extensive experiments on three benchmark radar precipitation datasets show that CasCast achieves competitive performance. Especially, CasCast significantly surpasses the baseline (up to +91.8%) for regional extreme-precipitation nowcasting.

BayesianOptimization(BO) is a sample-efficient black-box optimizer, and extensive methods have been proposed to build the absolute function response of the black-box function through a probabilistic surrogate model, including Tree-structured Parzen Estimator (TPE), random forest (SMAC), and Gaussian process (GP). However, few methods have been explored to estimate the relative rankings of candidates, which can be more robust to noise and have better practicality than absolute function responses, especially when the function responses are intractable but preferences can be acquired. To this end, we propose a novel ranking-based surrogate model based on the Poisson process and introduce an efficient BO framework, namely Poisson Process Bayesian Optimization (PoPBO). Two tailored acquisition functions are further derived from classic LCB and EI to accommodate it. Compared to the classic GP-BO method, our PoPBO has lower computation costs and better robustness to noise, which is verified by abundant experiments. The results on both simulated and real-world benchmarks, including hyperparameter optimization (HPO) and neural architecture search (NAS), show the effectiveness of PoPBO.

To tackle the issues of catastrophic forgetting and overfitting in few-shot class-incremental learning (FSCIL), previous work has primarily concentrated on preserving the memory of old knowledge during the incremental phase. The role of pre-trained model in shaping the effectiveness of incremental learning is frequently underestimated in these studies. Therefore, to enhance the generalization ability of the pre-trained model, we propose Learning with Prior Knowledge (LwPK) by introducing nearly free prior knowledge from a few unlabeled data of subsequent incremental classes. We cluster unlabeled incremental class samples to produce pseudo-labels, then jointly train these with labeled base class samples, effectively allocating embedding space for both old and new class data. Experimental results indicate that LwPK effectively enhances the model resilience against catastrophic forgetting, with theoretical analysis based on empirical risk minimization and class distance measurement corroborating its operational principles. The source code of LwPK is publicly available at: \url{https://github.com/StevenJ308/LwPK}.

Flow image super-resolution (FISR) aims at recovering high-resolution turbulent velocity fields from low-resolution flow images. Existing FISR methods mainly process the flow images in natural image patterns, while the critical and distinct flow visual properties are rarely considered. This negligence would cause the significant domain gap between flow and natural images to severely hamper the accurate perception of flow turbulence, thereby undermining super-resolution performance. To tackle this dilemma, we comprehensively consider the flow visual properties, including the unique flow imaging principle and morphological information, and propose the first flow visual property-informed FISR algorithm. Particularly, different from natural images that are constructed by independent RGB channels in the light field, flow images build on the orthogonal UVW velocities in the flow field. To empower the FISR network with an awareness of the flow imaging principle, we propose quaternion spatial modeling to model this orthogonal spatial relationship for improved FISR. Moreover, due to viscosity and surface tension characteristics, fluids often exhibit a droplet-like morphology in flow images. Inspired by this morphological property, we design the dynamic flow convolution to effectively mine the morphological information to enhance FISR. Extensive experiments on the newly acquired flow image datasets demonstrate the state-of-the-art performance of our method. Code and data will be made available.

In partial label learning (PLL), each instance is associated with a set of candidate labels among which only one is ground-truth. The majority of the existing works focuses on constructing robust classifiers to estimate the labeling confidence of candidate labels in order to identify the correct one. However, these methods usually struggle to identify and rectify mislabeled samples. To help these mislabeled samples "appeal" for themselves and help existing PLL methods identify and rectify mislabeled samples, in this paper, we propose the first appeal-based PLL framework. Specifically, we introduce a novel partner classifier and instantiate it predicated on the implicit fact that non-candidate labels of a sample should not be assigned to it, which is inherently accurate and has not been fully investigated in PLL. Furthermore, a novel collaborative term is formulated to link the base classifier and the partner one. During each stage of mutual supervision, both classifiers will blur each other's predictions through a blurring mechanism to prevent overconfidence in a specific label. Extensive experiments demonstrate that the appeal and disambiguation ability of several well-established stand-alone and deep-learning based PLL approaches can be significantly improved by coupling with this learning paradigm., Comment: Under review. An extended version of 2024 AAAI oral paper "Partial Label Learning with a Partner"

Prompt learning has emerged as an effective and data-efficient technique in large Vision-Language Models (VLMs). However, when adapting VLMs to specialized domains such as remote sensing and medical imaging, domain prompt learning remains underexplored. While large-scale domain-specific foundation models can help tackle this challenge, their concentration on a single vision level makes it challenging to prompt both vision and language modalities. To overcome this, we propose to leverage domain-specific knowledge from domain-specific foundation models to transfer the robust recognition ability of VLMs from generalized to specialized domains, using quaternion networks. Specifically, the proposed method involves using domain-specific vision features from domain-specific foundation models to guide the transformation of generalized contextual embeddings from the language branch into a specialized space within the quaternion networks. Moreover, we present a hierarchical approach that generates vision prompt features by analyzing intermodal relationships between hierarchical language prompt features and domain-specific vision features. In this way, quaternion networks can effectively mine the intermodal relationships in the specific domain, facilitating domain-specific vision-language contrastive learning. Extensive experiments on domain-specific datasets show that our proposed method achieves new state-of-the-art results in prompt learning.

Pretraining reinforcement learning (RL) models on offline datasets is a promising way to improve their training efficiency in online tasks, but challenging due to the inherent mismatch in dynamics and behaviors across various tasks. We present a model-based RL method that learns to transfer potentially useful dynamics and action demonstrations from offline data to a novel task. The main idea is to use the world models not only as simulators for behavior learning but also as tools to measure the task relevance for both dynamics representation transfer and policy transfer. We build a time-varying, domain-selective distillation loss to generate a set of offline-to-online similarity weights. These weights serve two purposes: (i) adaptively transferring the task-agnostic knowledge of physical dynamics to facilitate world model training, and (ii) learning to replay relevant source actions to guide the target policy. We demonstrate the advantages of our approach compared with the state-of-the-art methods in Meta-World and DeepMind Control Suite.

Training offline reinforcement learning (RL) models using visual inputs poses two significant challenges, i.e., the overfitting problem in representation learning and the overestimation bias for expected future rewards. Recent work has attempted to alleviate the overestimation bias by encouraging conservative behaviors. This paper, in contrast, tries to build more flexible constraints for value estimation without impeding the exploration of potential advantages. The key idea is to leverage off-the-shelf RL simulators, which can be easily interacted with in an online manner, as the "test bed" for offline policies. To enable effective online-to-offline knowledge transfer, we introduce CoWorld, a model-based RL approach that mitigates cross-domain discrepancies in state and reward spaces. Experimental results demonstrate the effectiveness of CoWorld, outperforming existing RL approaches by large margins.

Unsupervised learning of object-centric representations in dynamic visual scenes is challenging. Unlike most previous approaches that learn to decompose 2D images, we present DynaVol, a 3D scene generative model that unifies geometric structures and object-centric learning in a differentiable volume rendering framework. The key idea is to perform object-centric voxelization to capture the 3D nature of the scene, which infers the probability distribution over objects at individual spatial locations. These voxel features evolve over time through a canonical-space deformation function, forming the basis for global representation learning via slot attention. The voxel features and global features are complementary and are both leveraged by a compositional NeRF decoder for volume rendering. DynaVol remarkably outperforms existing approaches for unsupervised dynamic scene decomposition. Once trained, the explicitly meaningful voxel features enable additional capabilities that 2D scene decomposition methods cannot achieve: it is possible to freely edit the geometric shapes or manipulate the motion trajectories of the objects.

We present FengWu, an advanced data-driven global medium-range weather forecast system based on Artificial Intelligence (AI). Different from existing data-driven weather forecast methods, FengWu solves the medium-range forecast problem from a multi-modal and multi-task perspective. Specifically, a deep learning architecture equipped with model-specific encoder-decoders and cross-modal fusion Transformer is elaborately designed, which is learned under the supervision of an uncertainty loss to balance the optimization of different predictors in a region-adaptive manner. Besides this, a replay buffer mechanism is introduced to improve medium-range forecast performance. With 39-year data training based on the ERA5 reanalysis, FengWu is able to accurately reproduce the atmospheric dynamics and predict the future land and atmosphere states at 37 vertical levels on a 0.25{\deg} latitude-longitude resolution. Hindcasts of 6-hourly weather in 2018 based on ERA5 demonstrate that FengWu performs better than GraphCast in predicting 80\% of the 880 reported predictands, e.g., reducing the root mean square error (RMSE) of 10-day lead global z500 prediction from 733 to 651 $m^{2}/s^2$. In addition, the inference cost of each iteration is merely 600ms on NVIDIA Tesla A100 hardware. The results suggest that FengWu can significantly improve the forecast skill and extend the skillful global medium-range weather forecast out to 10.75 days lead (with ACC of z500 > 0.6) for the first time., Comment: 12 pages

Computer-assisted automatic analysis of diabetic retinopathy (DR) is of great importance in reducing the risks of vision loss and even blindness. Ultra-wide optical coherence tomography angiography (UW-OCTA) is a non-invasive and safe imaging modality in DR diagnosis system, but there is a lack of publicly available benchmarks for model development and evaluation. To promote further research and scientific benchmarking for diabetic retinopathy analysis using UW-OCTA images, we organized a challenge named "DRAC - Diabetic Retinopathy Analysis Challenge" in conjunction with the 25th International Conference on Medical Image Computing and Computer Assisted Intervention (MICCAI 2022). The challenge consists of three tasks: segmentation of DR lesions, image quality assessment and DR grading. The scientific community responded positively to the challenge, with 11, 12, and 13 teams from geographically diverse institutes submitting different solutions in these three tasks, respectively. This paper presents a summary and analysis of the top-performing solutions and results for each task of the challenge. The obtained results from top algorithms indicate the importance of data augmentation, model architecture and ensemble of networks in improving the performance of deep learning models. These findings have the potential to enable new developments in diabetic retinopathy analysis. The challenge remains open for post-challenge registrations and submissions for benchmarking future methodology developments.

We aim at advancing blind image quality assessment (BIQA), which predicts the human perception of image quality without any reference information. We develop a general and automated multitask learning scheme for BIQA to exploit auxiliary knowledge from other tasks, in a way that the model parameter sharing and the loss weighting are determined automatically. Specifically, we first describe all candidate label combinations (from multiple tasks) using a textual template, and compute the joint probability from the cosine similarities of the visual-textual embeddings. Predictions of each task can be inferred from the joint distribution, and optimized by carefully designed loss functions. Through comprehensive experiments on learning three tasks - BIQA, scene classification, and distortion type identification, we verify that the proposed BIQA method 1) benefits from the scene classification and distortion type identification tasks and outperforms the state-of-the-art on multiple IQA datasets, 2) is more robust in the group maximum differentiation competition, and 3) realigns the quality annotations from different IQA datasets more effectively. The source code is available at https://github.com/zwx8981/LIQE., Comment: CVPR2023

World models learn the consequences of actions in vision-based interactive systems. However, in practical scenarios like autonomous driving, noncontrollable dynamics that are independent or sparsely dependent on action signals often exist, making it challenging to learn effective world models. To address this issue, we propose Iso-Dream++, a model-based reinforcement learning approach that has two main contributions. First, we optimize the inverse dynamics to encourage the world model to isolate controllable state transitions from the mixed spatiotemporal variations of the environment. Second, we perform policy optimization based on the decoupled latent imaginations, where we roll out noncontrollable states into the future and adaptively associate them with the current controllable state. This enables long-horizon visuomotor control tasks to benefit from isolating mixed dynamics sources in the wild, such as self-driving cars that can anticipate the movement of other vehicles, thereby avoiding potential risks. On top of our previous work, we further consider the sparse dependencies between controllable and noncontrollable states, address the training collapse problem of state decoupling, and validate our approach in transfer learning setups. Our empirical study demonstrates that Iso-Dream++ outperforms existing reinforcement learning models significantly on CARLA and DeepMind Control., Comment: arXiv admin note: text overlap with arXiv:2205.13817

Given the large-scale data and the high annotation cost, pretraining-finetuning becomes a popular paradigm in multiple computer vision tasks. Previous research has covered both the unsupervised pretraining and supervised finetuning in this paradigm, while little attention is paid to exploiting the annotation budget for finetuning. To fill in this gap, we formally define this new active finetuning task focusing on the selection of samples for annotation in the pretraining-finetuning paradigm. We propose a novel method called ActiveFT for active finetuning task to select a subset of data distributing similarly with the entire unlabeled pool and maintaining enough diversity by optimizing a parametric model in the continuous space. We prove that the Earth Mover's distance between the distributions of the selected subset and the entire data pool is also reduced in this process. Extensive experiments show the leading performance and high efficiency of ActiveFT superior to baselines on both image classification and semantic segmentation. Our code is released at https://github.com/yichen928/ActiveFT., Comment: Accepted by CVPR 2023

Dynamic graphs arise in various real-world applications, and it is often welcomed to model the dynamics directly in continuous time domain for its flexibility. This paper aims to design an easy-to-use pipeline (termed as EasyDGL which is also due to its implementation by DGL toolkit) composed of three key modules with both strong fitting ability and interpretability. Specifically the proposed pipeline which involves encoding, training and interpreting: i) a temporal point process (TPP) modulated attention architecture to endow the continuous-time resolution with the coupled spatiotemporal dynamics of the observed graph with edge-addition events; ii) a principled loss composed of task-agnostic TPP posterior maximization based on observed events on the graph, and a task-aware loss with a masking strategy over dynamic graph, where the covered tasks include dynamic link prediction, dynamic node classification and node traffic forecasting; iii) interpretation of the model outputs (e.g., representations and predictions) with scalable perturbation-based quantitative analysis in the graph Fourier domain, which could more comprehensively reflect the behavior of the learned model. Extensive experimental results on public benchmarks show the superior performance of our EasyDGL for time-conditioned predictive tasks, and in particular demonstrate that EasyDGL can effectively quantify the predictive power of frequency content that a model learn from the evolving graph data., Comment: Published in IEEE Transactions on Pattern Analysis and Machine Intelligence

Learning physical dynamics in a series of non-stationary environments is a challenging but essential task for model-based reinforcement learning (MBRL) with visual inputs. It requires the agent to consistently adapt to novel tasks without forgetting previous knowledge. In this paper, we present a new continual learning approach for visual dynamics modeling and explore its efficacy in visual control and forecasting. The key assumption is that an ideal world model can provide a non-forgetting environment simulator, which enables the agent to optimize the policy in a multi-task learning manner based on the imagined trajectories from the world model. To this end, we first propose the mixture world model that learns task-specific dynamics priors with a mixture of Gaussians, and then introduce a new training strategy to overcome catastrophic forgetting, which we call predictive experience replay. Finally, we extend these methods to continual RL and further address the value estimation problems with the exploratory-conservative behavior learning approach. Our model remarkably outperforms the naive combinations of existing continual learning and visual RL algorithms on DeepMind Control and Meta-World benchmarks with continual visual control tasks. It is also shown to effectively alleviate the forgetting of spatiotemporal dynamics in video prediction datasets with evolving domains., Comment: This work has been submitted to the IEEE for possible publication. Copyright may be transferred without notice, after which this version may no longer be accessible

Inductive one-bit matrix completion is motivated by modern applications such as recommender systems, where new users would appear at test stage with the ratings consisting of only ones and no zeros. We propose a unified graph signal sampling framework which enjoys the benefits of graph signal analysis and processing. The key idea is to transform each user's ratings on the items to a function (signal) on the vertices of an item-item graph, then learn structural graph properties to recover the function from its values on certain vertices -- the problem of graph signal sampling. We propose a class of regularization functionals that takes into account discrete random label noise in the graph vertex domain, then develop the GS-IMC approach which biases the reconstruction towards functions that vary little between adjacent vertices for noise reduction. Theoretical result shows that accurate reconstructions can be achieved under mild conditions. For the online setting, we develop a Bayesian extension, i.e., BGS-IMC which considers continuous random Gaussian noise in the graph Fourier domain and builds upon a prediction-correction update algorithm to obtain the unbiased and minimum-variance reconstruction. Both GS-IMC and BGS-IMC have closed-form solutions and thus are highly scalable in large data. Experiments show that our methods achieve state-of-the-art performance on public benchmarks., Comment: Published in ICLR 2023

Multivariate time series forecasting (MTSF) is a fundamental problem in numerous real-world applications. Recently, Transformer has become the de facto solution for MTSF, especially for the long-term cases. However, except for the one forward operation, the basic configurations in existing MTSF Transformer architectures were barely carefully verified. In this study, we point out that the current tokenization strategy in MTSF Transformer architectures ignores the token uniformity inductive bias of Transformers. Therefore, the vanilla MTSF transformer struggles to capture details in time series and presents inferior performance. Based on this observation, we make a series of evolution on the basic architecture of the vanilla MTSF transformer. We vary the flawed tokenization strategy, along with the decoder structure and embeddings. Surprisingly, the evolved simple transformer architecture is highly effective, which successfully avoids the over-smoothing phenomena in the vanilla MTSF transformer, achieves a more detailed and accurate prediction, and even substantially outperforms the state-of-the-art Transformers that are well-designed for MTSF.

World models learn the consequences of actions in vision-based interactive systems. However, in practical scenarios such as autonomous driving, there commonly exists noncontrollable dynamics independent of the action signals, making it difficult to learn effective world models. To tackle this problem, we present a novel reinforcement learning approach named Iso-Dream, which improves the Dream-to-Control framework in two aspects. First, by optimizing the inverse dynamics, we encourage the world model to learn controllable and noncontrollable sources of spatiotemporal changes on isolated state transition branches. Second, we optimize the behavior of the agent on the decoupled latent imaginations of the world model. Specifically, to estimate state values, we roll-out the noncontrollable states into the future and associate them with the current controllable state. In this way, the isolation of dynamics sources can greatly benefit long-horizon decision-making of the agent, such as a self-driving car that can avoid potential risks by anticipating the movement of other vehicles. Experiments show that Iso-Dream is effective in decoupling the mixed dynamics and remarkably outperforms existing approaches in a wide range of visual control and prediction domains.

Scalability is an important consideration for deep graph neural networks. Inspired by the conventional pooling layers in CNNs, many recent graph learning approaches have introduced the pooling strategy to reduce the size of graphs for learning, such that the scalability and efficiency can be improved. However, these pooling-based methods are mainly tailored to a single graph-level task and pay more attention to local information, limiting their performance in multi-task settings which often require task-specific global information. In this paper, departure from these pooling-based efforts, we design a new approach called DOTIN (\underline{D}r\underline{o}pping \underline{T}ask-\underline{I}rrelevant \underline{N}odes) to reduce the size of graphs. Specifically, by introducing $K$ learnable virtual nodes to represent the graph embeddings targeted to $K$ different graph-level tasks, respectively, up to 90\% raw nodes with low attentiveness with an attention model -- a transformer in this paper, can be adaptively dropped without notable performance decreasing. Achieving almost the same accuracy, our method speeds up GAT by about 50\% on graph-level tasks including graph classification and graph edit distance (GED) with about 60\% less memory, on D\&D dataset. Code will be made publicly available in https://github.com/Sherrylone/DOTIN.

Predictive learning ideally builds the world model of physical processes in one or more given environments. Typical setups assume that we can collect data from all environments at all times. In practice, however, different prediction tasks may arrive sequentially so that the environments may change persistently throughout the training procedure. Can we develop predictive learning algorithms that can deal with more realistic, non-stationary physical environments? In this paper, we study a new continual learning problem in the context of video prediction, and observe that most existing methods suffer from severe catastrophic forgetting in this setup. To tackle this problem, we propose the continual predictive learning (CPL) approach, which learns a mixture world model via predictive experience replay and performs test-time adaptation with non-parametric task inference. We construct two new benchmarks based on RoboNet and KTH, in which different tasks correspond to different physical robotic environments or human actions. Our approach is shown to effectively mitigate forgetting and remarkably outperform the na\"ive combinations of previous art in video prediction and continual learning., Comment: Accepted by CVPR 2022 (Oral). Code is available at https://github.com/jc043/CPL

Capturing the dynamics in user preference is crucial to better predict user future behaviors because user preferences often drift over time. Many existing recommendation algorithms -- including both shallow and deep ones -- often model such dynamics independently, i.e., user static and dynamic preferences are not modeled under the same latent space, which makes it difficult to fuse them for recommendation. This paper considers the problem of embedding a user's sequential behavior into the latent space of user preferences, namely translating sequence to preference. To this end, we formulate the sequential recommendation task as a dictionary learning problem, which learns: 1) a shared dictionary matrix, each row of which represents a partial signal of user dynamic preferences shared across users; and 2) a posterior distribution estimator using a deep autoregressive model integrated with Gated Recurrent Unit (GRU), which can select related rows of the dictionary to represent a user's dynamic preferences conditioned on his/her past behaviors. Qualitative studies on the Netflix dataset demonstrate that the proposed method can capture the user preference drifts over time and quantitative studies on multiple real-world datasets demonstrate that the proposed method can achieve higher accuracy compared with state-of-the-art factorization and neural sequential recommendation methods. The code is available at https://github.com/cchao0116/S2PNM-TKDE2021., Comment: 13 pages, 15 figures, TKDE 2021

User interests are usually dynamic in the real world, which poses both theoretical and practical challenges for learning accurate preferences from rich behavior data. Among existing user behavior modeling solutions, attention networks are widely adopted for its effectiveness and relative simplicity. Despite being extensively studied, existing attentions still suffer from two limitations: i) conventional attentions mainly take into account the spatial correlation between user behaviors, regardless the distance between those behaviors in the continuous time space; and ii) these attentions mostly provide a dense and undistinguished distribution over all past behaviors then attentively encode them into the output latent representations. This is however not suitable in practical scenarios where a user's future actions are relevant to a small subset of her/his historical behaviors. In this paper, we propose a novel attention network, named self-modulating attention, that models the complex and non-linearly evolving dynamic user preferences. We empirically demonstrate the effectiveness of our method on top-N sequential recommendation tasks, and the results on three large-scale real-world datasets show that our model can achieve state-of-the-art performance., Comment: Published in ICML 2021

Deep learning has shown great potential for modeling the physical dynamics of complex particle systems such as fluids. Existing approaches, however, require the supervision of consecutive particle properties, including positions and velocities. In this paper, we consider a partially observable scenario known as fluid dynamics grounding, that is, inferring the state transitions and interactions within the fluid particle systems from sequential visual observations of the fluid surface. We propose a differentiable two-stage network named NeuroFluid. Our approach consists of (i) a particle-driven neural renderer, which involves fluid physical properties into the volume rendering function, and (ii) a particle transition model optimized to reduce the differences between the rendered and the observed images. NeuroFluid provides the first solution to unsupervised learning of particle-based fluid dynamics by training these two models jointly. It is shown to reasonably estimate the underlying physics of fluids with different initial shapes, viscosity, and densities., Comment: ICML 2022, the project page: https://syguan96.github.io/NeuroFluid/

Solving combinatorial optimization (CO) on graphs is among the fundamental tasks for upper-stream applications in data mining, machine learning and operations research. Despite the inherent NP-hard challenge for CO, heuristics, branch-and-bound, learning-based solvers are developed to tackle CO problems as accurately as possible given limited time budgets. However, a practical metric for the sensitivity of CO solvers remains largely unexplored. Existing theoretical metrics require the optimal solution which is infeasible, and the gradient-based adversarial attack metric from deep learning is not compatible with non-learning solvers that are usually non-differentiable. In this paper, we develop the first practically feasible robustness metric for general combinatorial optimization solvers. We develop a no worse optimal cost guarantee thus do not require optimal solutions, and we tackle the non-differentiable challenge by resorting to black-box adversarial attack methods. Extensive experiments are conducted on 14 unique combinations of solvers and CO problems, and we demonstrate that the performance of state-of-the-art solvers like Gurobi can degenerate by over 20% under the given time limit bound on the hard instances discovered by our robustness metric, raising concerns about the robustness of combinatorial optimization solvers.

Neural architecture search (NAS) has been an active direction of automatic machine learning (Auto-ML), aiming to explore efficient network structures. The searched architecture is evaluated by training on datasets with fixed data augmentation policies. However, recent works on auto-augmentation show that the suited augmentation policies can vary over different structures. Therefore, this work considers the possible coupling between neural architectures and data augmentation and proposes an effective algorithm jointly searching for them. Specifically, 1) for the NAS task, we adopt a single-path based differentiable method with Gumbel-softmax reparameterization strategy due to its memory efficiency; 2) for the auto-augmentation task, we introduce a novel search method based on policy gradient algorithm, which can significantly reduce the computation complexity. Our approach achieves 97.91% accuracy on CIFAR-10 and 76.6% Top-1 accuracy on ImageNet dataset, showing the outstanding performance of our search algorithm.

Combinatorial Optimization (CO) has been a long-standing challenging research topic featured by its NP-hard nature. Traditionally such problems are approximately solved with heuristic algorithms which are usually fast but may sacrifice the solution quality. Currently, machine learning for combinatorial optimization (MLCO) has become a trending research topic, but most existing MLCO methods treat CO as a single-level optimization by directly learning the end-to-end solutions, which are hard to scale up and mostly limited by the capacity of ML models given the high complexity of CO. In this paper, we propose a hybrid approach to combine the best of the two worlds, in which a bi-level framework is developed with an upper-level learning method to optimize the graph (e.g. add, delete or modify edges in a graph), fused with a lower-level heuristic algorithm solving on the optimized graph. Such a bi-level approach simplifies the learning on the original hard CO and can effectively mitigate the demand for model capacity. The experiments and results on several popular CO problems like Directed Acyclic Graph scheduling, Graph Edit Distance and Hamiltonian Cycle Problem show its effectiveness over manually designed heuristics and single-level learning methods., Comment: NeurIPS 2021. Code at https://github.com/Thinklab-SJTU/PPO-BiHyb

Probabilistic time series forecasting involves estimating the distribution of future based on its history, which is essential for risk management in downstream decision-making. We propose a deep state space model for probabilistic time series forecasting whereby the non-linear emission model and transition model are parameterized by networks and the dependency is modeled by recurrent neural nets. We take the automatic relevance determination (ARD) view and devise a network to exploit the exogenous variables in addition to time series. In particular, our ARD network can incorporate the uncertainty of the exogenous variables and eventually helps identify useful exogenous variables and suppress those irrelevant for forecasting. The distribution of multi-step ahead forecasts are approximated by Monte Carlo simulation. We show in experiments that our model produces accurate and sharp probabilistic forecasts. The estimated uncertainty of our forecasting also realistically increases over time, in a spontaneous manner., Comment: IJCAI 2019

Graph Edit Distance (GED) is a popular similarity measurement for pairwise graphs and it also refers to the recovery of the edit path from the source graph to the target graph. Traditional A* algorithm suffers scalability issues due to its exhaustive nature, whose search heuristics heavily rely on human prior knowledge. This paper presents a hybrid approach by combing the interpretability of traditional search-based techniques for producing the edit path, as well as the efficiency and adaptivity of deep embedding models to achieve a cost-effective GED solver. Inspired by dynamic programming, node-level embedding is designated in a dynamic reuse fashion and suboptimal branches are encouraged to be pruned. To this end, our method can be readily integrated into A* procedure in a dynamic fashion, as well as significantly reduce the computational burden with a learned heuristic. Experimental results on different graph datasets show that our approach can remarkably ease the search process of A* without sacrificing much accuracy. To our best knowledge, this work is also the first deep learning-based GED method for recovering the edit path.

Albeit being a prevalent architecture searching approach, differentiable architecture search (DARTS) is largely hindered by its substantial memory cost since the entire supernet resides in the memory. This is where the single-path DARTS comes in, which only chooses a single-path submodel at each step. While being memory-friendly, it also comes with low computational costs. Nonetheless, we discover a critical issue of single-path DARTS that has not been primarily noticed. Namely, it also suffers from severe performance collapse since too many parameter-free operations like skip connections are derived, just like DARTS does. In this paper, we propose a new algorithm called RObustifying Memory-Efficient NAS (ROME) to give a cure. First, we disentangle the topology search from the operation search to make searching and evaluation consistent. We then adopt Gumbel-Top2 reparameterization and gradient accumulation to robustify the unwieldy bi-level optimization. We verify ROME extensively across 15 benchmarks to demonstrate its effectiveness and robustness., Comment: ICCV2023

Performance of blind image quality assessment (BIQA) models has been significantly boosted by end-to-end optimization of feature engineering and quality regression. Nevertheless, due to the distributional shift between images simulated in the laboratory and captured in the wild, models trained on databases with synthetic distortions remain particularly weak at handling realistic distortions (and vice versa). To confront the cross-distortion-scenario challenge, we develop a \textit{unified} BIQA model and an approach of training it for both synthetic and realistic distortions. We first sample pairs of images from individual IQA databases, and compute a probability that the first image of each pair is of higher quality. We then employ the fidelity loss to optimize a deep neural network for BIQA over a large number of such image pairs. We also explicitly enforce a hinge constraint to regularize uncertainty estimation during optimization. Extensive experiments on six IQA databases show the promise of the learned method in blindly assessing image quality in the laboratory and wild. In addition, we demonstrate the universality of the proposed training strategy by using it to improve existing BIQA models., Comment: Accepted to IEEE TIP. The implementations are available at https://github.com/zwx8981/UNIQUE

It has witnessed a growing demand for efficient representation learning on point clouds in many 3D computer vision applications. Behind the success story of convolutional neural networks (CNNs) is that the data (e.g., images) are Euclidean structured. However, point clouds are irregular and unordered. Various point neural networks have been developed with isotropic filters or using weighting matrices to overcome the structure inconsistency on point clouds. However, isotropic filters or weighting matrices limit the representation power. In this paper, we propose a permutable anisotropic convolutional operation (PAI-Conv) that calculates soft-permutation matrices for each point using dot-product attention according to a set of evenly distributed kernel points on a sphere's surface and performs shared anisotropic filters. In fact, dot product with kernel points is by analogy with the dot-product with keys in Transformer as widely used in natural language processing (NLP). From this perspective, PAI-Conv can be regarded as the transformer for point clouds, which is physically meaningful and is robust to cooperate with the efficient random point sampling method. Comprehensive experiments on point clouds demonstrate that PAI-Conv produces competitive results in classification and semantic segmentation tasks compared to state-of-the-art methods.

Small and cluttered objects are common in real-world which are challenging for detection. The difficulty is further pronounced when the objects are rotated, as traditional detectors often routinely locate the objects in horizontal bounding box such that the region of interest is contaminated with background or nearby interleaved objects. In this paper, we first innovatively introduce the idea of denoising to object detection. Instance-level denoising on the feature map is performed to enhance the detection to small and cluttered objects. To handle the rotation variation, we also add a novel IoU constant factor to the smooth L1 loss to address the long standing boundary problem, which to our analysis, is mainly caused by the periodicity of angular (PoA) and exchangeability of edges (EoE). By combing these two features, our proposed detector is termed as SCRDet++. Extensive experiments are performed on large aerial images public datasets DOTA, DIOR, UCAS-AOD as well as natural image dataset COCO, scene text dataset ICDAR2015, small traffic light dataset BSTLD and our released S$^2$TLD by this paper. The results show the effectiveness of our approach. The released dataset S2TLD is made public available, which contains 5,786 images with 14,130 traffic light instances across five categories., Comment: 15 pages, 12 figures, 11 tables, accepted by TPAMI

Mesh is a powerful data structure for 3D shapes. Representation learning for 3D meshes is important in many computer vision and graphics applications. The recent success of convolutional neural networks (CNNs) for structured data (e.g., images) suggests the value of adapting insight from CNN for 3D shapes. However, 3D shape data are irregular since each node's neighbors are unordered. Various graph neural networks for 3D shapes have been developed with isotropic filters or predefined local coordinate systems to overcome the node inconsistency on graphs. However, isotropic filters or predefined local coordinate systems limit the representation power. In this paper, we propose a local structure-aware anisotropic convolutional operation (LSA-Conv) that learns adaptive weighting matrices for each node according to the local neighboring structure and performs shared anisotropic filters. In fact, the learnable weighting matrix is similar to the attention matrix in the random synthesizer -- a new Transformer model for natural language processing (NLP). Comprehensive experiments demonstrate that our model produces significant improvement in 3D shape reconstruction compared to state-of-the-art methods.

Graph matching involves combinatorial optimization based on edge-to-edge affinity matrix, which can be generally formulated as Lawler's Quadratic Assignment Problem (QAP). This paper presents a QAP network directly learning with the affinity matrix (equivalently the association graph) whereby the matching problem is translated into a constrained vertex classification task. The association graph is learned by an embedding network for vertex classification, followed by Sinkhorn normalization and a cross-entropy loss for end-to-end learning. We further improve the embedding model on association graph by introducing Sinkhorn based matching-aware constraint, as well as dummy nodes to deal with unequal sizes of graphs. To our best knowledge, this is one of the first network to directly learn with the general Lawler's QAP. In contrast, recent deep matching methods focus on the learning of node/edge features in two graphs respectively. We also show how to extend our network to hypergraph matching, and matching of multiple graphs. Experimental results on both synthetic graphs and real-world images show its effectiveness. For pure QAP tasks on synthetic data and QAPLIB benchmark, our method can perform competitively and even surpass state-of-the-art graph matching and QAP solvers with notable less time cost. We provide a project homepage at http://thinklab.sjtu.edu.cn/project/NGM/index.html., Comment: Accepted by TPAMI

A main concern in cognitive neuroscience is to decode the overt neural spike train observations and infer latent representations under neural circuits. However, traditional methods entail strong prior on network structure and hardly meet the demand for real spike data. Here we propose a novel neural network approach called Neuron Activation Network that extracts neural information explicitly from single trial neuron population spike trains. Our proposed method consists of a spatiotemporal learning procedure on sensory environment and a message passing mechanism on population graph, followed by a neuron activation process in a recursive fashion. Our model is aimed to reconstruct neuron information while inferring representations of neuron spiking states. We apply our model to retinal ganglion cells and the experimental results suggest that our model holds a more potent capability in generating neural spike sequences with high fidelity than the state-of-the-art methods, as well as being more expressive and having potential to disclose latent spiking mechanism. The source code will be released with the final paper.

This paper addresses the problem of unsupervised clustering which remains one of the most fundamental challenges in machine learning and artificial intelligence. We propose the clustered generator model for clustering which contains both continuous and discrete latent variables. Discrete latent variables model the cluster label while the continuous ones model variations within each cluster. The learning of the model proceeds in a unified probabilistic framework and incorporates the unsupervised clustering as an inner step without the need for an extra inference model as in existing variational-based models. The latent variables learned serve as both observed data embedding or latent representation for data distribution. Our experiments show that the proposed model can achieve competitive unsupervised clustering accuracy and can learn disentangled latent representations to generate realistic samples. In addition, the model can be naturally extended to per-pixel unsupervised clustering which remains largely unexplored.

Computational models for blind image quality assessment (BIQA) are typically trained in well-controlled laboratory environments with limited generalizability to realistically distorted images. Similarly, BIQA models optimized for images captured in the wild cannot adequately handle synthetically distorted images. To face the cross-distortion-scenario challenge, we develop a BIQA model and an approach of training it on multiple IQA databases (of different distortion scenarios) simultaneously. A key step in our approach is to create and combine image pairs within individual databases as the training set, which effectively bypasses the issue of perceptual scale realignment. We compute a continuous quality annotation for each pair from the corresponding human opinions, indicating the probability of one image having better perceptual quality. We train a deep neural network for BIQA over the training set of massive image pairs by minimizing the fidelity loss. Experiments on six IQA databases demonstrate that the optimized model by the proposed training strategy is effective in blindly assessing image quality in the laboratory and wild, outperforming previous BIQA methods by a large margin., Comment: Accepted by ICIP2020

Temporal point process is an expressive tool for modeling event sequences over time. In this paper, we take a reinforcement learning view whereby the observed sequences are assumed to be generated from a mixture of latent policies. The purpose is to cluster the sequences with different temporal patterns into the underlying policies while learning each of the policy model. The flexibility of our model lies in: i) all the components are networks including the policy network for modeling the intensity function of temporal point process; ii) to handle varying-length event sequences, we resort to inverse reinforcement learning by decomposing the observed sequence into states (RNN hidden embedding of history) and actions (time interval to next event) in order to learn the reward function, thus achieving better performance or increasing efficiency compared to existing methods using rewards over the entire sequence such as log-likelihood or Wasserstein distance. We adopt an expectation-maximization framework with the E-step estimating the cluster labels for each sequence, and the M-step aiming to learn the respective policy. Extensive experiments show the efficacy of our method against state-of-the-arts., Comment: 8 pages, 3 figures, 4 tables