Qi Zhu

Sebastian Gehrmann, Abhik Bhattacharjee, Abinaya Mahendiran et al. · amazon-science, cmu

Evaluation in machine learning is usually informed by past choices, for example which datasets or metrics to use. This standardization enables the comparison on equal footing using leaderboards, but the evaluation choices become sub-optimal as better alternatives arise. This problem is especially pertinent in natural language generation which requires ever-improving suites of datasets, metrics, and human evaluation to make definitive claims. To make following best model evaluation practices easier, we introduce GEMv2. The new version of the Generation, Evaluation, and Metrics Benchmark introduces a modular infrastructure for dataset, model, and metric developers to benefit from each others work. GEMv2 supports 40 documented datasets in 51 languages. Models for all datasets can be evaluated online and our interactive data card creation and rendering tools make it easier to add new datasets to the living benchmark.

Hengquan Guo, Qi Zhu, Xin Liu · berkeley

This paper studies the problem of stochastic continuum-armed bandit with constraints (SCBwC), where we optimize a black-box reward function $f(x)$ subject to a black-box constraint function $g(x)\leq 0$ over a continuous space $\mathcal X$. We model reward and constraint functions via Gaussian processes (GPs) and propose a Rectified Pessimistic-Optimistic Learning framework (RPOL), a penalty-based method incorporating optimistic and pessimistic GP bandit learning for reward and constraint functions, respectively. We consider the metric of cumulative constraint violation $\sum_{t=1}^T(g(x_t))^{+},$ which is strictly stronger than the traditional long-term constraint violation $\sum_{t=1}^Tg(x_t).$ The rectified design for the penalty update and the pessimistic learning for the constraint function in RPOL guarantee the cumulative constraint violation is minimal. RPOL can achieve sublinear regret and cumulative constraint violation for SCBwC and its variants (e.g., under delayed feedback and non-stationary environment). These theoretical results match their unconstrained counterparts. Our experiments justify RPOL outperforms several existing baseline algorithms.

Jiahua Dong, Lixu Wang, Zhen Fang et al.

Federated learning (FL) has attracted growing attention via data-private collaborative training on decentralized clients. However, most existing methods unrealistically assume object classes of the overall framework are fixed over time. It makes the global model suffer from significant catastrophic forgetting on old classes in real-world scenarios, where local clients often collect new classes continuously and have very limited storage memory to store old classes. Moreover, new clients with unseen new classes may participate in the FL training, further aggravating the catastrophic forgetting of the global model. To address these challenges, we develop a novel Global-Local Forgetting Compensation (GLFC) model, to learn a global class incremental model for alleviating the catastrophic forgetting from both local and global perspectives. Specifically, to address local forgetting caused by class imbalance at the local clients, we design a class-aware gradient compensation loss and a class-semantic relation distillation loss to balance the forgetting of old classes and distill consistent inter-class relations across tasks. To tackle the global forgetting brought by the non-i.i.d class imbalance across clients, we propose a proxy server that selects the best old global model to assist the local relation distillation. Moreover, a prototype gradient-based communication mechanism is developed to protect privacy. Our model outperforms state-of-the-art methods by 4.4%-15.1% in terms of average accuracy on representative benchmark datasets.

Ruochen Jiao, Xiangguo Liu, Takami Sato et al. · berkeley

Predicting the trajectories of surrounding objects is a critical task for self-driving vehicles and many other autonomous systems. Recent works demonstrate that adversarial attacks on trajectory prediction, where small crafted perturbations are introduced to history trajectories, may significantly mislead the prediction of future trajectories and induce unsafe planning. However, few works have addressed enhancing the robustness of this important safety-critical task.In this paper, we present a novel adversarial training method for trajectory prediction. Compared with typical adversarial training on image tasks, our work is challenged by more random input with rich context and a lack of class labels. To address these challenges, we propose a method based on a semi-supervised adversarial autoencoder, which models disentangled semantic features with domain knowledge and provides additional latent labels for the adversarial training. Extensive experiments with different types of attacks demonstrate that our Semisupervised Semantics-guided Adversarial Training (SSAT) method can effectively mitigate the impact of adversarial attacks by up to 73% and outperform other popular defense methods. In addition, experiments show that our method can significantly improve the system's robust generalization to unseen patterns of attacks. We believe that such semantics-guided architecture and advancement on robust generalization is an important step for developing robust prediction models and enabling safe decision-making.

Yixuan Wang, Simon Sinong Zhan, Ruochen Jiao et al.

It is quite challenging to ensure the safety of reinforcement learning (RL) agents in an unknown and stochastic environment under hard constraints that require the system state not to reach certain specified unsafe regions. Many popular safe RL methods such as those based on the Constrained Markov Decision Process (CMDP) paradigm formulate safety violations in a cost function and try to constrain the expectation of cumulative cost under a threshold. However, it is often difficult to effectively capture and enforce hard reachability-based safety constraints indirectly with such constraints on safety violation costs. In this work, we leverage the notion of barrier function to explicitly encode the hard safety constraints, and given that the environment is unknown, relax them to our design of \emph{generative-model-based soft barrier functions}. Based on such soft barriers, we propose a safe RL approach that can jointly learn the environment and optimize the control policy, while effectively avoiding unsafe regions with safety probability optimization. Experiments on a set of examples demonstrate that our approach can effectively enforce hard safety constraints and significantly outperform CMDP-based baseline methods in system safe rate measured via simulations.

Qi Zhu, Chao Zhang, Chanyoung Park et al. · tsinghua

Graph Neural Networks (GNNs) are de facto node classification models in graph structured data. However, during testing-time, these algorithms assume no data shift, i.e., $\Pr_\text{train}(X,Y) = \Pr_\text{test}(X,Y)$. Domain adaption methods can be adopted for data shift, yet most of them are designed to only encourage similar feature distribution between source and target data. Conditional shift on classes can still affect such adaption. Fortunately, graph yields graph homophily across different data distributions. In response, we propose Shift-Robust Node Classification (SRNC) to address these limitations. We introduce an unsupervised cluster GNN on target graph to group the similar nodes by graph homophily. An adversarial loss with label information on source graph is used upon clustering objective. Then a shift-robust classifier is optimized on training graph and adversarial samples on target graph, which are generated by cluster GNN. We conduct experiments on both open-set shift and representation-shift, which demonstrates the superior accuracy of SRNC on generalizing to test graph with data shift. SRNC is consistently better than previous SoTA domain adaption algorithm on graph that progressively use model predictions on target graph for training.

Rui Feng, Qi Zhu, Huan Tran et al.

Recent works have shown the promise of learning pre-trained models for 3D molecular representation. However, existing pre-training models focus predominantly on equilibrium data and largely overlook off-equilibrium conformations. It is challenging to extend these methods to off-equilibrium data because their training objective relies on assumptions of conformations being the local energy minima. We address this gap by proposing a force-centric pretraining model for 3D molecular conformations covering both equilibrium and off-equilibrium data. For off-equilibrium data, our model learns directly from their atomic forces. For equilibrium data, we introduce zero-force regularization and forced-based denoising techniques to approximate near-equilibrium forces. We obtain a unified pre-trained model for 3D molecular representation with over 15 million diverse conformations. Experiments show that, with our pre-training objective, we increase forces accuracy by around 3 times compared to the un-pre-trained Equivariant Transformer model. By incorporating regularizations on equilibrium data, we solved the problem of unstable MD simulations in vanilla Equivariant Transformers, achieving state-of-the-art simulation performance with 2.45 times faster inference time than NequIP. As a powerful molecular encoder, our pre-trained model achieves on-par performance with state-of-the-art property prediction tasks.

Hu Yu, Jie Huang, Yajing Liu et al.

Deep learning-based source dehazing methods trained on synthetic datasets have achieved remarkable performance but suffer from dramatic performance degradation on real hazy images due to domain shift. Although certain Domain Adaptation (DA) dehazing methods have been presented, they inevitably require access to the source dataset to reduce the gap between the source synthetic and target real domains. To address these issues, we present a novel Source-Free Unsupervised Domain Adaptation (SFUDA) image dehazing paradigm, in which only a well-trained source model and an unlabeled target real hazy dataset are available. Specifically, we devise the Domain Representation Normalization (DRN) module to make the representation of real hazy domain features match that of the synthetic domain to bridge the gaps. With our plug-and-play DRN module, unlabeled real hazy images can adapt existing well-trained source networks. Besides, the unsupervised losses are applied to guide the learning of the DRN module, which consists of frequency losses and physical prior losses. Frequency losses provide structure and style constraints, while the prior loss explores the inherent statistic property of haze-free images. Equipped with our DRN module and unsupervised loss, existing source dehazing models are able to dehaze unlabeled real hazy images. Extensive experiments on multiple baselines demonstrate the validity and superiority of our method visually and quantitatively.

Bowen Jin, Yu Zhang, Qi Zhu et al.

Representation learning on networks aims to derive a meaningful vector representation for each node, thereby facilitating downstream tasks such as link prediction, node classification, and node clustering. In heterogeneous text-rich networks, this task is more challenging due to (1) presence or absence of text: Some nodes are associated with rich textual information, while others are not; (2) diversity of types: Nodes and edges of multiple types form a heterogeneous network structure. As pretrained language models (PLMs) have demonstrated their effectiveness in obtaining widely generalizable text representations, a substantial amount of effort has been made to incorporate PLMs into representation learning on text-rich networks. However, few of them can jointly consider heterogeneous structure (network) information as well as rich textual semantic information of each node effectively. In this paper, we propose Heterformer, a Heterogeneous Network-Empowered Transformer that performs contextualized text encoding and heterogeneous structure encoding in a unified model. Specifically, we inject heterogeneous structure information into each Transformer layer when encoding node texts. Meanwhile, Heterformer is capable of characterizing node/edge type heterogeneity and encoding nodes with or without texts. We conduct comprehensive experiments on three tasks (i.e., link prediction, node classification, and node clustering) on three large-scale datasets from different domains, where Heterformer outperforms competitive baselines significantly and consistently.

Yu Zhang, Bowen Jin, Qi Zhu et al.

Due to the exponential growth of scientific publications on the Web, there is a pressing need to tag each paper with fine-grained topics so that researchers can track their interested fields of study rather than drowning in the whole literature. Scientific literature tagging is beyond a pure multi-label text classification task because papers on the Web are prevalently accompanied by metadata information such as venues, authors, and references, which may serve as additional signals to infer relevant tags. Although there have been studies making use of metadata in academic paper classification, their focus is often restricted to one or two scientific fields (e.g., computer science and biomedicine) and to one specific model. In this work, we systematically study the effect of metadata on scientific literature tagging across 19 fields. We select three representative multi-label classifiers (i.e., a bag-of-words model, a sequence-based model, and a pre-trained language model) and explore their performance change in scientific literature tagging when metadata are fed to the classifiers as additional features. We observe some ubiquitous patterns of metadata's effects across all fields (e.g., venues are consistently beneficial to paper tagging in almost all cases), as well as some unique patterns in fields other than computer science and biomedicine, which are not explored in previous studies.

Zhilu Wang, Chao Huang, Qi Zhu

The robustness of deep neural networks has received significant interest recently, especially when being deployed in safety-critical systems, as it is important to analyze how sensitive the model output is under input perturbations. While most previous works focused on the local robustness property around an input sample, the studies of the global robustness property, which bounds the maximum output change under perturbations over the entire input space, are still lacking. In this work, we formulate the global robustness certification for neural networks with ReLU activation functions as a mixed-integer linear programming (MILP) problem, and present an efficient approach to address it. Our approach includes a novel interleaving twin-network encoding scheme, where two copies of the neural network are encoded side-by-side with extra interleaving dependencies added between them, and an over-approximation algorithm leveraging relaxation and refinement techniques to reduce complexity. Experiments demonstrate the timing efficiency of our work when compared with previous global robustness certification methods and the tightness of our over-approximation. A case study of closed-loop control safety verification is conducted, and demonstrates the importance and practicality of our approach for certifying the global robustness of neural networks in safety-critical systems.

Ruochen Jiao, Juyang Bai, Xiangguo Liu et al.

Predicting the future trajectories of surrounding vehicles based on their history trajectories is a critical task in autonomous driving. However, when small crafted perturbations are introduced to those history trajectories, the resulting anomalous (or adversarial) trajectories can significantly mislead the future trajectory prediction module of the ego vehicle, which may result in unsafe planning and even fatal accidents. Therefore, it is of great importance to detect such anomalous trajectories of the surrounding vehicles for system safety, but few works have addressed this issue. In this work, we propose two novel methods for learning effective and efficient representations for online anomaly detection of vehicle trajectories. Different from general time-series anomaly detection, anomalous vehicle trajectory detection deals with much richer contexts on the road and fewer observable patterns on the anomalous trajectories themselves. To address these challenges, our methods exploit contrastive learning techniques and trajectory semantics to capture the patterns underlying the driving scenarios for effective anomaly detection under supervised and unsupervised settings, respectively. We conduct extensive experiments to demonstrate that our supervised method based on contrastive learning and unsupervised method based on reconstruction with semantic latent space can significantly improve the performance of anomalous trajectory detection in their corresponding settings over various baseline methods. We also demonstrate our methods' generalization ability to detect unseen patterns of anomalies.

Zige Wang, Wanjun Zhong, Yufei Wang et al.

Data plays a fundamental role in training Large Language Models (LLMs). Efficient data management, particularly in formulating a well-suited training dataset, is significant for enhancing model performance and improving training efficiency during pretraining and supervised fine-tuning stages. Despite the considerable importance of data management, the underlying mechanism of current prominent practices are still unknown. Consequently, the exploration of data management has attracted more and more attention among the research community. This survey aims to provide a comprehensive overview of current research in data management within both the pretraining and supervised fine-tuning stages of LLMs, covering various aspects of data management strategy design. Looking into the future, we extrapolate existing challenges and outline promising directions for development in this field. Therefore, this survey serves as a guiding resource for practitioners aspiring to construct powerful LLMs through efficient data management practices. The collection of the latest papers is available at https://github.com/ZigeW/data_management_LLM.

Vispi Karkaria, Anthony Goeckner, Rujing Zha et al.

Laser-directed-energy deposition (DED) offers advantages in additive manufacturing (AM) for creating intricate geometries and material grading. Yet, challenges like material inconsistency and part variability remain, mainly due to its layer-wise fabrication. A key issue is heat accumulation during DED, which affects the material microstructure and properties. While closed-loop control methods for heat management are common in DED research, few integrate real-time monitoring, physics-based modeling, and control in a unified framework. Our work presents a digital twin (DT) framework for real-time predictive control of DED process parameters to meet specific design objectives. We develop a surrogate model using Long Short-Term Memory (LSTM)-based machine learning with Bayesian Inference to predict temperatures in DED parts. This model predicts future temperature states in real time. We also introduce Bayesian Optimization (BO) for Time Series Process Optimization (BOTSPO), based on traditional BO but featuring a unique time series process profile generator with reduced dimensions. BOTSPO dynamically optimizes processes, identifying optimal laser power profiles to attain desired mechanical properties. The established process trajectory guides online optimizations, aiming to enhance performance. This paper outlines the digital twin framework's components, promoting its integration into a comprehensive system for AM.

Qingyuan Wu, Simon Sinong Zhan, Yixuan Wang et al.

In environments with delayed observation, state augmentation by including actions within the delay window is adopted to retrieve Markovian property to enable reinforcement learning (RL). However, state-of-the-art (SOTA) RL techniques with Temporal-Difference (TD) learning frameworks often suffer from learning inefficiency, due to the significant expansion of the augmented state space with the delay. To improve learning efficiency without sacrificing performance, this work introduces a novel framework called Variational Delayed Policy Optimization (VDPO), which reformulates delayed RL as a variational inference problem. This problem is further modelled as a two-step iterative optimization problem, where the first step is TD learning in the delay-free environment with a small state space, and the second step is behaviour cloning which can be addressed much more efficiently than TD learning. We not only provide a theoretical analysis of VDPO in terms of sample complexity and performance, but also empirically demonstrate that VDPO can achieve consistent performance with SOTA methods, with a significant enhancement of sample efficiency (approximately 50\% less amount of samples) in the MuJoCo benchmark.

Rui Feng, Huan Tran, Aubrey Toland et al.

Polymer simulation with both accuracy and efficiency is a challenging task. Machine learning (ML) forcefields have been developed to achieve both the accuracy of ab initio methods and the efficiency of empirical force fields. However, existing ML force fields are usually limited to single-molecule settings, and their simulations are not robust enough. In this paper, we present PolyGET, a new framework for Polymer Forcefields with Generalizable Equivariant Transformers. PolyGET is designed to capture complex quantum interactions between atoms and generalize across various polymer families, using a deep learning model called Equivariant Transformers. We propose a new training paradigm that focuses exclusively on optimizing forces, which is different from existing methods that jointly optimize forces and energy. This simple force-centric objective function avoids competing objectives between energy and forces, thereby allowing for learning a unified forcefield ML model over different polymer families. We evaluated PolyGET on a large-scale dataset of 24 distinct polymer types and demonstrated state-of-the-art performance in force accuracy and robust MD simulations. Furthermore, PolyGET can simulate large polymers with high fidelity to the reference ab initio DFT method while being able to generalize to unseen polymers.

Bowen Jin, Wentao Zhang, Yu Zhang et al.

A real-world text corpus sometimes comprises not only text documents but also semantic links between them (e.g., academic papers in a bibliographic network are linked by citations and co-authorships). Text documents and semantic connections form a text-rich network, which empowers a wide range of downstream tasks such as classification and retrieval. However, pretraining methods for such structures are still lacking, making it difficult to build one generic model that can be adapted to various tasks on text-rich networks. Current pretraining objectives, such as masked language modeling, purely model texts and do not take inter-document structure information into consideration. To this end, we propose our PretrAining on TexT-Rich NetwOrk framework Patton. Patton includes two pretraining strategies: network-contextualized masked language modeling and masked node prediction, to capture the inherent dependency between textual attributes and network structure. We conduct experiments on four downstream tasks in five datasets from both academic and e-commerce domains, where Patton outperforms baselines significantly and consistently.

Xiangguo Liu, Ruochen Jiao, Bowen Zheng et al.

Neural network-based driving planners have shown great promises in improving task performance of autonomous driving. However, it is critical and yet very challenging to ensure the safety of systems with neural network based components, especially in dense and highly interactive traffic environments. In this work, we propose a safety-driven interactive planning framework for neural network-based lane changing. To prevent over conservative planning, we identify the driving behavior of surrounding vehicles and assess their aggressiveness, and then adapt the planned trajectory for the ego vehicle accordingly in an interactive manner. The ego vehicle can proceed to change lanes if a safe evasion trajectory exists even in the predicted worst case; otherwise, it can stay around the current lateral position or return back to the original lane. We quantitatively demonstrate the effectiveness of our planner design and its advantage over baseline methods through extensive simulations with diverse and comprehensive experimental settings, as well as in real-world scenarios collected by an autonomous vehicle company.