论文检索

Theory · Optimization

Daniil Vankov, Anton Rodomanov, Angelia Nedich, Lalitha Sankar, Sebastian Stich

We study gradient methods for optimizing $(L_0, L_1)$-smooth functions, aclass that generalizes Lipschitz-smooth functions and has gained attention forits relevance in machine learning.We provide new insights into the structure of this function class and developa principled framework for analyzing optimization methods in this setting.While our convergence rate estimates recover existing results for minimizingthe gradient norm in nonconvex problems, our approach significantly improvesthe best-known complexity bounds for convex objectives.Moreover, we show that the gradient method with Polyak stepsizes and thenormalized gradient method achieve nearly the same complexity guarantees asmethods that rely on explicit knowledge of $(L_0, L_1)$.Finally, we demonstrate that a carefully designed accelerated gradientmethod can be applied to $(L_0, L_1)$-smooth functions, further improving allprevious results.

Applications · Computer Vision

Qitai Wang, Lue Fan, Yuqi Wang, Yuntao Chen, Zhaoxiang Zhang

Existing reconstruction-based novel view synthesis methods for driving scenes focus on synthesizing camera views along the recorded trajectory of the ego vehicle. Their image rendering performance will severely degrade on viewpoints falling out of the recorded trajectory, where camera rays are untrained.We propose FreeVS, a novel fully generative approach that can synthesize camera views on free new trajectories in real driving scenes. To control the generation results to be 3D consistent with the real scenes and accurate in viewpoint pose, we propose the pseudo-image representation of view priors to control the generation process.Viewpoint translation simulation is applied on pseudo-images to simulate camera movement in each direction.Once trained, FreeVS can be applied to any validation sequences without reconstruction process and synthesis views on novel trajectories.Moreover, we propose two new challenging benchmarks tailored to driving scenes, which are novel camera synthesis and novel trajectory synthesis, emphasizing the freedom of viewpoints.Given that no ground truth images are available on novel trajectories, we also propose to evaluate the consistency of images synthesized on novel trajectories with 3D perception models.Experiments on the Waymo Open Dataset show that FreeVS has a strong image synthesis performance on both the recorded trajectories and novel trajectories. The code is released. Project page: https://freevs24.github.io/.

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

Philip Torr, Puneet Dokania, Jishnu Mukhoti, Yarin Gal

Pre-trained foundation models, due to their enormous capacity and exposure to vast amounts of data during pre-training, are known to have learned plenty of real-world concepts. An important step in making these pre-trained models effective on downstream tasks is to fine-tune them on related datasets. While various fine-tuning methods have been devised and have been shown to be highly effective, we observe that a fine-tuned model's ability to recognize concepts on tasks different from the downstream one is reduced significantly compared to its pre-trained counterpart. This is an undesirable effect of fine-tuning as a substantial amount of resources was used to learn these pre-trained concepts in the first place. We call this phenomenon "concept forgetting'' and via experiments show that most end-to-end fine-tuning approaches suffer heavily from this side effect. To this end, we propose a simple fix to this problem by designing a new fine-tuning method called LDIFS (short for $\ell_2$ distance in feature space) that, while learning new concepts related to the downstream task, allows a model to preserve its pre-trained knowledge as well. Through extensive experiments on 10 fine-tuning tasks we show that LDIFS significantly reduces concept forgetting. Additionally, we show that LDIFS is highly effective in performing continual fine-tuning on a sequence of tasks as well, in comparison with both fine-tuning as well as continual learning baselines.

Applications · Computer Vision

Qiming Huang, Han Hu, Jianbo Jiao

In Open Vocabulary Semantic Segmentation (OVS), we observe a consistent dropin model performance as the query vocabulary set expands, especially when itincludes semantically similar and ambiguous vocabularies, such as ‘sofa’ and‘couch’. The previous OVS evaluation protocol, however, does not account forsuch ambiguity, as any mismatch between model-predicted and human-annotatedpairs is simply treated as incorrect on a pixel-wise basis. This contradicts the opennature of OVS, where ambiguous categories may both be correct from an open-world perspective. To address this, in this work, we study the open nature of OVSand propose a mask-wise evaluation protocol that is based on matched and mis-matched mask pairs between prediction and annotation respectively. Extensiveexperimental evaluations show that the proposed mask-wise protocol provides amore effective and reliable evaluation framework for OVS models compared to theprevious pixel-wise approach on the perspective of open-world. Moreover, analy-sis of mismatched mask pairs reveals that a large amount of ambiguous categoriesexist in commonly used OVS datasets. Interestingly, we find that reducing theseambiguities during both training and inference enhances capabilities of OVS mod-els. These findings and the new evaluation protocol encourage further explorationof the open nature of OVS, as well as broader open-world challenges. Project page: https://qiming-huang.github.io/RevisitOVS/.

Deep Learning · Generative Models and Autoencoders

Ao Li, Wei Fang, Hongbo Zhao, Le Lu, Ge Yang, Minfeng Xu

In applications of diffusion models, controllable generation is of practical significance, but is also challenging. Current methods for controllable generation primarily focus on modifying the score function of diffusion models, while Mean Reverting (MR) Diffusion directly modifies the structure of the stochastic differential equation (SDE), making the incorporation of image conditions simpler and more natural. However, current training-free fast samplers are not directly applicable to MR Diffusion. And thus MR Diffusion requires hundreds of NFEs (number of function evaluations) to obtain high-quality samples. In this paper, we propose a new algorithm named MaRS (MR Sampler) to reduce the sampling NFEs of MR Diffusion. We solve the reverse-time SDE and the probability flow ordinary differential equation (PF-ODE) associated with MR Diffusion, and derive semi-analytical solutions. The solutions consist of an analytical function and an integral parameterized by a neural network. Based on this solution, we can generate high-quality samples in fewer steps. Our approach does not require training and supports all mainstream parameterizations, including noise prediction, data prediction and velocity prediction. Extensive experiments demonstrate that MR Sampler maintains high sampling quality with a speedup of 10 to 20 times across ten different image restoration tasks. Our algorithm accelerates the sampling procedure of MR Diffusion, making it more practical in controllable generation.

Applications · Chemistry and Drug Discovery

Jingjie Zhang, Hanqun Cao, Zijun Gao, Xiaorui Wang, Chunbin Gu

Phosphorylation site prediction based on kinase-substrate interaction plays a vital role in understanding cellular signaling pathways and disease mechanisms. Computational methods for this task can be categorized into kinase-family-focused and individual kinase-targeted approaches. Individual kinase-targeted methods have gained prominence for their ability to explore a broader protein space and provide more precise target information for kinase inhibitors. However, most existing individual kinase-based approaches focus solely on sequence inputs, neglecting crucial structural information. To address this limitation, we introduce SAGEPhos (Structure-aware kinAse-substrate bio-coupled and bio-auGmented nEtwork for Phosphorylation site prediction), a novel framework that modifies the semantic space of main protein inputs using auxiliary inputs at two distinct modality levels. At the inter-modality level, SAGEPhos introduces a Bio-Coupled Modal Fusion method, distilling essential kinase sequence information to refine task-oriented local substrate feature space, creating a shared semantic space that captures crucial kinase-substrate interaction patterns. Within the substrate's intra-modality domain, it focuses on Bio-Augmented Fusion, emphasizing 2D local sequence information while selectively incorporating 3D spatial information from predicted structures to complement the sequence space. Moreover, to address the lack of structural information in current datasets, we contribute a new, refined phosphorylation site prediction dataset, which incorporates crucial structural elements and will serve as a new benchmark for the field. Experimental results demonstrate that SAGEPhos significantly outperforms baseline methods, notably achieving almost 10\% and 12\% improvements in prediction accuracy and AUC-ROC, respectively. We further demonstrate our algorithm's robustness and generalization through stable results across varied data partitions and significant improvements in zero-shot scenarios. These results underscore the effectiveness of constructing a larger and more precise protein space in advancing the state-of-the-art in phosphorylation site prediction. We release the SAGEPhos models and code at https://github.com/ZhangJJ26/SAGEPhos.

Deep Learning · Robustness

Rishub Tamirisa, Bhrugu Bharathi, Long Phan, Andy Zhou, Alice Gatti, Tarun Suresh, Maxwell Lin, Justin Wang, Rowan Wang, Ron Arel 等

Rapid advances in the capabilities of large language models (LLMs) have raised widespread concerns regarding their potential for malicious use. Open-weight LLMs present unique challenges, as existing safeguards lack robustness to tampering attacks that modify model weights. For example, recent works have demonstrated that refusal and unlearning safeguards can be trivially removed with a few steps of fine-tuning. These vulnerabilities necessitate new approaches for enabling the safe release of open-weight LLMs. We develop a method, called TAR, for building tamper-resistant safeguards into open-weight LLMs such that adversaries cannot remove the safeguards even after hundreds of steps of fine-tuning. In extensive evaluations and red teaming analyses, we find that our method greatly improves tamper-resistance while preserving benign capabilities. Our results demonstrate that progress on tamper-resistance is possible, opening up a promising new avenue to improve the safety and security of open-weight LLMs.

Deep Learning · Large Language Models

Haiyan Zhao, Heng Zhao, Bo Shen, Ali Payani, Fan Yang, Mengnan Du

Probing learned concepts in large language models (LLMs) is crucial for understanding how semantic knowledge is encoded internally. Training linear classifiers on probing tasks is a principle approach to denote the vector of a certain concept in the representation space. However, the single vector identified for a concept varies with both data and training, making it less robust and weakening its effectiveness in real-world applications. To address this challenge, we propose an approach to approximate the subspace representing a specific concept. Built on linear probing classifiers, we extend the concept vectors into Gaussian Concept Subspace (GCS). We demonstrate GCS's effectiveness through measuring its faithfulness and plausibility across multiple LLMs with different sizes and architectures. Additionally, we use representation intervention tasks to showcase its efficacy in real-world applications such as emotion steering. Experimental results indicate that GCS concept vectors have the potential to balance steering performance and maintaining the fluency in natural language generation tasks.

Social Aspects · Fairness, Equity, Justice and Safety

Guobin Shen, Dongcheng Zhao, Yiting Dong, Xiang He, Yi Zeng

As large language models (LLMs) become integral to various applications, ensuring both their safety and utility is paramount. Jailbreak attacks, which manipulate LLMs into generating harmful content, pose significant challenges to this balance. Existing defenses, such as prompt engineering and safety fine-tuning, often introduce computational overhead, increase inference latency, and lack runtime flexibility. Moreover, overly restrictive safety measures can degrade model utility by causing refusals of benign queries. In this paper, we introduce *Jailbreak Antidote*, a method that enables real-time adjustment of LLM safety preferences by manipulating a sparse subset of the model's internal states during inference. By shifting the model's hidden representations along a safety direction with varying strengths, we achieve flexible control over the safety-utility balance without additional token overhead or inference delays. Our analysis reveals that safety-related information in LLMs is sparsely distributed; adjusting approximately *5\%* of the internal state is as effective as modifying the entire state. Extensive experiments on nine LLMs (ranging from 2 billion to 72 billion parameters), evaluated against ten jailbreak attack methods and compared with six defense strategies, validate the effectiveness and efficiency of our approach. By directly manipulating internal states during reasoning, *Jailbreak Antidote* offers a lightweight, scalable solution that enhances LLM safety while preserving utility, opening new possibilities for real-time safety mechanisms in widely-deployed AI systems.

Applications · Computer Vision

Zewei Zhang, Huan Liu, Jun Chen, Xiangyu Xu

In this paper, we introduce GoodDrag, a novel approach to improve the stability and image quality of drag editing. Unlike existing methods that struggle with accumulated perturbations and often result in distortions, GoodDrag introduces an AlDD framework that alternates between drag and denoising operations within the diffusion process, effectively improving the fidelity of the result. We also propose an information-preserving motion supervision operation that maintains the original features of the starting point for precise manipulation and artifact reduction. In addition, we contribute to the benchmarking of drag editing by introducing a new dataset, Drag100, and developing dedicated quality assessment metrics, Dragging Accuracy Index and Gemini Score, utilizing Large Multimodal Models. Extensive experiments demonstrate that the proposed GoodDrag compares favorably against the state-of-the-art approaches both qualitatively and quantitatively. The source code and data are available at https://gooddrag.github.io.

Muthu Chidambaram, Rong Ge

A machine learning model is calibrated if its predicted probability for an outcome matches the observed frequency for that outcome conditional on the model prediction. This property has become increasingly important as the impact of machine learning models has continued to spread to various domains. As a result, there are now a dizzying number of recent papers on measuring and improving the calibration of (specifically deep learning) models. In this work, we reassess the reporting of calibration metrics in the recent literature. We show that there exist trivial recalibration approaches that can appear seemingly state-of-the-art unless calibration and prediction metrics (i.e. test accuracy) are accompanied by additional generalization metrics such as negative log-likelihood. We then use a calibration-based decomposition of Bregman divergences to develop a new extension to reliability diagrams that jointly visualizes calibration and generalization error, and show how our visualization can be used to detect trade-offs between calibration and generalization. Along the way, we prove novel results regarding the relationship between full calibration error and confidence calibration error for Bregman divergences. We also establish the consistency of the kernel regression estimator for calibration error used in our visualization approach, which generalizes existing consistency results in the literature.

Miscellaneous Aspects of Machine Learning · Representation Learning

Harel Mendelman, Ronen Talmon

In this paper, we introduce Supervised Diffusion Maps (SDM) and Semi-Supervised Diffusion Maps (SSDM), which transform the well-known unsupervised dimensionality reduction algorithm, Diffusion Maps, into supervised and semi-supervised learning tools. The proposed methods, SDM and SSDM, are based on our new approach that treats the labels as a second view of the data. This unique framework allows us to incorporate ideas from multi-view learning. Specifically, we propose constructing two affinity kernels corresponding to the data and the labels. We then propose a multiplicative interpolation scheme of the two kernels, whose purpose is twofold. First, our scheme extracts the common structure underlying the data and the labels by defining a diffusion process driven by the data and the labels. This label-driven diffusion produces an embedding that emphasizes the properties relevant to the label-related task. Second, the proposed interpolation scheme balances the influence of the two kernels. We show on multiple benchmark datasets that the embedding learned by SDM and SSDM is more effective in downstream regression and classification tasks than existing unsupervised, supervised, and semi-supervised nonlinear dimension reduction methods.

Deep Learning · Large Language Models

Daouda Sow, Herbert Woisetschläger, Saikiran Bulusu, Shiqiang Wang, Hans Arno Jacobsen, Yingbin Liang

Pretraining large language models (LLMs) on vast and heterogeneous datasets is crucial for achieving state-of-the-art performance across diverse downstream tasks. However, current training paradigms treat all samples equally, overlooking the importance or relevance of individual samples throughout the training process. Existing reweighting strategies, which primarily focus on group-level data importance, fail to leverage fine-grained instance-level information and do not adapt dynamically to individual sample importance as training progresses. In this paper, we introduce novel algorithms for dynamic, instance-level data reweighting aimed at improving both the efficiency and effectiveness of LLM pretraining. Our methods adjust the weight of each training sample based on its loss value in an online fashion, allowing the model to dynamically focus on more informative or important samples at the current training stage. In particular, our framework allows us to systematically devise reweighting strategies deprioritizing redundant or uninformative data, which we find tend to work best. Furthermore, we develop a new theoretical framework for analyzing the impact of loss-based reweighting on the convergence of gradient-based optimization, providing the first formal characterization of how these strategies affect convergence bounds. We empirically validate our approach across a spectrum of tasks, from pretraining 7B and 1.4B parameter LLMs to smaller-scale language models and linear regression problems, demonstrating that our loss-based reweighting approach can lead to faster convergence and significantly improved performance.

Armin Thomas, Rom Parnichkun, Alexander Amini, Stefano Massaroli, Michael Poli

Iterative improvement of model architectures is fundamental to deep learning: Transformers first enabled scaling, and recent advances in model hybridization have pushed the quality-efficiency frontier. However, optimizing architectures remains challenging and expensive, with a variety of automated or manual approaches that fall short, due to limited progress in the design of search spaces and due to the simplicity of resulting patterns and heuristics. In this work, we propose a new approach for the synthesis of tailored architectures (STAR). Our approach combines a novel search space based on the theory of linear input-varying systems, supporting a hierarchical numerical encoding into architecture genomes. STAR genomes are automatically refined and recombined with gradient-free, evolutionary algorithms to optimize for multiple model quality and efficiency metrics. Using STAR, we optimize large populations of new architectures, leveraging diverse computational units and interconnection patterns, improving over highly-optimized Transformers and striped hybrid models on the frontier of quality, parameter size, and inference cache for autoregressive language modeling.

Deep Learning · Generative Models and Autoencoders

Muyang Li, Yujun Lin, Zhekai Zhang, Tianle Cai, Xiuyu Li, Junxian Guo, Enze Xie, Chenlin Meng, Jun-Yan Zhu, Song Han

Diffusion models can effectively generate high-quality images. However, as they scale, rising memory demands and higher latency pose substantial deployment challenges. In this work, we aim to accelerate diffusion models by quantizing their weights and activations to 4 bits. At such an aggressive level, both weights and activations are highly sensitive, where existing post-training quantization methods like smoothing become insufficient. To overcome this limitation, we propose *SVDQuant*, a new 4-bit quantization paradigm. Different from smoothing, which redistributes outliers between weights and activations, our approach *absorbs* these outliers using a low-rank branch. We first consolidate the outliers by shifting them from activations to weights. Then, we use a high-precision, low-rank branch to take in the weight outliers with Singular Value Decomposition (SVD), while a low-bit quantized branch handles the residuals. This process eases the quantization on both sides. However, naively running the low-rank branch independently incurs significant overhead due to extra data movement of activations, negating the quantization speedup. To address this, we co-design an inference engine *Nunchaku* that fuses the kernels of the low-rank branch into those of the low-bit branch to cut off redundant memory access. It can also seamlessly support off-the-shelf low-rank adapters (LoRAs) without re-quantization. Extensive experiments on SDXL, PixArt-$\Sigma$, and FLUX.1 validate the effectiveness of SVDQuant in preserving image quality. We reduce the memory usage for the 12B FLUX.1 models by 3.5×, achieving 3.0× speedup over the 4-bit weight-only quantization (W4A16) baseline on the 16GB laptop 4090 GPU with INT4 precision. On the latest RTX 5090 desktop with Blackwell architecture, we achieve a 3.1× speedup compared to the W4A16 model using NVFP4 precision. Our quantization library and inference engine are available at https://github.com/mit-han-lab/deepcompressor/ and https://github.com/mit-han-lab/nunchaku/, correspondingly.

Applications · Health

Peng Xia, Kangyu Zhu, Haoran Li, Tianze Wang, Weijia Shi, Sheng Wang, Linjun Zhang, James Y Zou, Huaxiu Yao

Artificial Intelligence (AI) has demonstrated significant potential in healthcare, particularly in disease diagnosis and treatment planning. Recent progress in Medical Large Vision-Language Models (Med-LVLMs) has opened up new possibilities for interactive diagnostic tools. However, these models often suffer from factual hallucination, which can lead to incorrect diagnoses. Fine-tuning and retrieval-augmented generation (RAG) have emerged as methods to address these issues. However, the amount of high-quality data and distribution shifts between training data and deployment data limit the application of fine-tuning methods. Although RAG is lightweight and effective, existing RAG-based approaches are not sufficiently general to different medical domains and can potentially cause misalignment issues, both between modalities and between the model and the ground truth. In this paper, we propose a versatile multimodal RAG system, MMed-RAG, designed to enhance the factuality of Med-LVLMs. Our approach introduces a domain-aware retrieval mechanism, an adaptive retrieved contexts selection, and a provable RAG-based preference fine-tuning strategy. These innovations make the RAG process sufficiently general and reliable, significantly improving alignment when introducing retrieved contexts. Experimental results across five medical datasets (involving radiology, ophthalmology, pathology) on medical VQA and report generation demonstrate that MMed-RAG can achieve an average improvement of 43.8% in factual accuracy in the factual accuracy of Med-LVLMs.

Applications · Computer Vision

Xiaosong Jia, Junqi You, Zhiyuan Zhang, Junchi Yan

End-to-end autonomous driving (E2E-AD) has emerged as a trend in the field of autonomous driving, promising a data-driven, scalable approach to system design. However, existing E2E-AD methods usually adopt the sequential paradigm of perception-prediction-planning, which leads to cumulative errors and training instability. The manual ordering of tasks also limits the system’s ability to leverage synergies between tasks (for example, planning-aware perception and game-theoretic interactive prediction and planning). Moreover, the dense BEV representation adopted by existing methods brings computational challenges for long-range perception and long-term temporal fusion. To address these challenges, we present DriveTransformer, a simplified E2E-AD framework for the ease of scaling up, characterized by three key features: Task Parallelism (All agent, map, and planning queries direct interact with each other at each block), Sparse Representation (Task queries direct interact with raw sensor features), and Streaming Processing (Task queries are stored and passed as history information). As a result, the new framework is composed of three unified operations: task self-attention, sensor cross-attention, temporal cross-attention, which significantly reduces the complexity of system and leads to better training stability. DriveTransformer achieves state-of-the-art performance in both simulated closed-loop benchmark Bench2Drive and real world open-loop benchmark nuScenes with high FPS.

Miscellaneous Aspects of Machine Learning · General Machine Learning Techniques

Martin Rohbeck, Edward De Brouwer, Charlotte Bunne, Jan-Christian Huetter, Anne Biton, Kelvin Chen, Aviv Regev, Romain Lopez

Modeling the dynamics of complex real-world systems from temporal snapshot data is crucial for understanding phenomena such as gene regulation, climate change, and financial market fluctuations. Researchers have recently proposed a few methods based either on the Schroedinger Bridge or Flow Matching to tackle this problem, but these approaches remain limited in their ability to effectively combine data from multiple time points and different experimental settings. This integration is essential in real-world scenarios where observations from certain combinations of time points and experimental conditions are missing, either because of experimental costs or sensory failure. To address this challenge, we propose a novel method named Multi-Marginal Flow Matching (MMFM). MMFM first constructs a flow using smooth spline-based interpolation across time points and conditions and regresses it with a neural network using the classifier-free guided Flow Matching framework. This framework allows for the sharing of contextual information about the dynamics across multiple trajectories. We demonstrate the effectiveness of our method on both synthetic and real-world datasets, including a recent single-cell genomics data set with around a hundred chemical perturbations across time points. Our results show that MMFM significantly outperforms existing methods at imputing data at missing time points.

Deep Learning · Large Language Models

Ke Yang, Yao Liu, Sapana Chaudhary, Rasool Fakoor, Pratik A Chaudhari, George Karypis, Huzefa Rangwala

Autonomy via agents based on large language models (LLMs) that can carry out personalized yet standardized tasks presents a significant opportunity to drive human efficiency. There is an emerging need and interest in automating web tasks (e.g., booking a hotel for a given date within a budget). Being a practical use case itself, the web agent also serves as an important proof-of-concept example for various agent grounding scenarios, with its success promising advancements in many future applications. Meanwhile, much prior research focuses on handcrafting their web agent strategies (e.g., agent's prompting templates, reflective workflow, role-play and multi-agent systems, search or sampling methods, etc.) and the corresponding in-context examples. However, these custom strategies often struggle with generalizability across all potential real-world applications. On the other hand, there has been limited study on the misalignment between a web agent's observation and action representation, and the data on which the agent's underlying LLM has been pre-trained. This discrepancy is especially notable when LLMs are primarily trained for language completion rather than tasks involving embodied navigation actions and symbolic web elements. In our study, we enhance an LLM-based web agent by simply refining its observation and action space, aligning these more closely with the LLM's capabilities. This approach enables our base agent to significantly outperform previous methods on a wide variety of web tasks. Specifically, on WebArena, a benchmark featuring general-purpose web interaction tasks, our agent AgentOccam surpasses the previous state-of-the-art and concurrent work by 9.8 (+29.4%) and 5.9 (+15.8%) absolute points respectively, and boosts the success rate by 26.6 points (+161%) over similar plain web agents with its observation and action space alignment. Furthermore, on WebVoyager benchmark comprising tasks defined on real-world websites, AgentOccam exceeds the former best agent by 2.4 points (+4.6%) on tasks with deterministic answers. We achieve this without using in-context examples, new agent roles, online feedback or search strategies. AgentOccam's simple design highlights LLMs' impressive zero-shot performance on web tasks, and underlines the critical role of carefully tuning observation and action spaces for LLM-based agents.

Applications · Physics

Bocheng Zeng, Qi Wang, Mengtao Yan, Yang Liu, Ruizhi Chengze, Yi Zhang, Hongsheng Liu, Zidong Wang, Hao Sun

Solving partial differential equations (PDEs) serves as a cornerstone for modeling complex dynamical systems. Recent progresses have demonstrated grand benefits of data-driven neural-based models for predicting spatiotemporal dynamics (e.g., tremendous speedup gain compared with classical numerical methods). However, most existing neural models rely on rich training data, have limited extrapolation and generalization abilities, and suffer to produce precise or reliable physical prediction under intricate conditions (e.g., irregular mesh or geometry, complex boundary conditions, diverse PDE parameters, etc.). To this end, we propose a new graph learning approach, namely, Physics-encoded Message Passing Graph Network (PhyMPGN), to model spatiotemporal PDE systems on irregular meshes given small training datasets. Specifically, we incorporate a GNN into a numerical integrator to approximate the temporal marching of spatiotemporal dynamics for a given PDE system. Considering that many physical phenomena are governed by diffusion processes, we further design a learnable Laplace block, which encodes the discrete Laplace-Beltrami operator, to aid and guide the GNN learning in a physically feasible solution space. A boundary condition padding strategy is also designed to improve the model convergence and accuracy. Extensive experiments demonstrate that PhyMPGN is capable of accurately predicting various types of spatiotemporal dynamics on coarse unstructured meshes, consistently achieves the state-of-the-art results, and outperforms other baselines with considerable gains.