Omni-Mol: Exploring Universal Convergent Space for Omni-Molecular Tasks

Building generalist models has recently demonstrated remarkable capabilities in diverse scientific domains. Within the realm of molecular learning, several studies have explored unifying diverse tasks across diverse domains. However, negative conflicts and interference between molecules and knowledge from different domain may have a worse impact in threefold. First, conflicting molecular representations can lead to optimization difficulties for the models. Second, mixing and scaling up training data across diverse tasks is inherently challenging. Third, the computational cost of refined pretraining is prohibitively high. To address these limitations, this paper presents Omni-Mol, a scalable and unified LLM-based framework for direct instruction tuning. Omni-Mol builds on three key components to tackles conflicts: (1) a unified encoding mechanism for any task input; (2) an active-learning-driven data selection strategy that significantly reduces dataset size; (3) a novel design of the adaptive gradient stabilization module and anchor-and-reconcile MoE framework that ensures stable convergence. Experimentally, Omni-Mol achieves state-of-the-art performance across 15 molecular tasks, demonstrates the presence of scaling laws in the molecular domain, and is supported by extensive ablation studies and analyses validating the effectiveness of its design. The code and weights of the powerful AI-driven chemistry generalist are open-sourced at: https://anonymous.4open.science/r/Omni-Mol-8EDB.

Graph Fourier Neural ODEs: Bridging Spatial and Temporal Multiscales in Molecular Dynamics

Molecular dynamics simulations are crucial for understanding complex physical, chemical, and biological processes at the atomic level. However, accurately capturing interactions across multiple spatial and temporal scales remains a significant challenge. We present a novel framework that jointly models spatial and temporal multiscale interactions in molecular dynamics. Our approach leverages Graph Fourier Transforms to decompose molecular structures into different spatial scales and employs Neural Ordinary Differential Equations to model the temporal dynamics in a curated manner influenced by the spatial modes. This unified framework links spatial structures with temporal evolution in a flexible manner, enabling more accurate and comprehensive simulations of molecular systems. We evaluate our model on the MD17 dataset, demonstrating consistent performance improvements over state-of-the-art baselines across multiple molecules, particularly under challenging conditions such as irregular timestep sampling and long-term prediction horizons. Ablation studies confirm the significant contributions of both spatial and temporal multiscale modeling components. Our method advances the simulation of complex molecular systems, potentially accelerating research in computational chemistry, drug discovery, and materials science.

Graph Masked Autoencoder for Spatio-Temporal Graph Learning

Effective spatio-temporal prediction frameworks play a crucial role in urban sensing applications, including traffic analysis, human mobility behavior modeling, and citywide crime prediction. However, the presence of data noise and label sparsity in spatio-temporal data presents significant challenges for existing neural network models in learning effective and robust region representations. To address these challenges, we propose a novel spatio-temporal graph masked autoencoder paradigm that explores generative self-supervised learning for effective spatio-temporal data augmentation. Our proposed framework introduces a spatial-temporal heterogeneous graph neural encoder that captures region-wise dependencies from heterogeneous data sources, enabling the modeling of diverse spatial dependencies. In our spatio-temporal self-supervised learning paradigm, we incorporate a masked autoencoding mechanism on node representations and structures. This mechanism automatically distills heterogeneous spatio-temporal dependencies across regions over time, enhancing the learning process of dynamic region-wise spatial correlations. To validate the effectiveness of our STGMAE framework, we conduct extensive experiments on various spatio-temporal mining tasks. We compare our approach against state-of-the-art baselines. The results of these evaluations demonstrate the superiority of our proposed framework in terms of performance and its ability to address the challenges of spatial and temporal data noise and sparsity in practical urban sensing scenarios.

A Survey on Point-of-Interest Recommendation: Models, Architectures, and Security

The widespread adoption of smartphones and Location-Based Social Networks has led to a massive influx of spatio-temporal data, creating unparalleled opportunities for enhancing Point-of-Interest (POI) recommendation systems. These advanced POI systems are crucial for enriching user experiences, enabling personalized interactions, and optimizing decision-making processes in the digital landscape. However, existing surveys tend to focus on traditional approaches and few of them delve into cutting-edge developments, emerging architectures, as well as security considerations in POI recommendations. To address this gap, our survey stands out by offering a comprehensive, up-to-date review of POI recommendation systems, covering advancements in models, architectures, and security aspects. We systematically examine the transition from traditional models to advanced techniques such as large language models. Additionally, we explore the architectural evolution from centralized to decentralized and federated learning systems, highlighting the improvements in scalability and privacy. Furthermore, we address the increasing importance of security, examining potential vulnerabilities and privacy-preserving approaches. Our taxonomy provides a structured overview of the current state of POI recommendation, while we also identify promising directions for future research in this rapidly advancing field.

Recent Advances on Machine Learning for Computational Fluid Dynamics: A Survey

This paper explores the recent advancements in enhancing Computational Fluid Dynamics (CFD) tasks through Machine Learning (ML) techniques. We begin by introducing fundamental concepts, traditional methods, and benchmark datasets, then examine the various roles ML plays in improving CFD. The literature systematically reviews papers in recent five years and introduces a novel classification for forward modeling: Data-driven Surrogates, Physics-Informed Surrogates, and ML-assisted Numerical Solutions. Furthermore, we also review the latest ML methods in inverse design and control, offering a novel classification and providing an in-depth discussion. Then we highlight real-world applications of ML for CFD in critical scientific and engineering disciplines, including aerodynamics, combustion, atmosphere & ocean science, biology fluid, plasma, symbolic regression, and reduced order modeling. Besides, we identify key challenges and advocate for future research directions to address these challenges, such as multi-scale representation, physical knowledge encoding, scientific foundation model and automatic scientific discovery. This review serves as a guide for the rapidly expanding ML for CFD community, aiming to inspire insights for future advancements. We draw the conclusion that ML is poised to significantly transform CFD research by enhancing simulation accuracy, reducing computational time, and enabling more complex analyses of fluid dynamics. The paper resources can be viewed at https://github.com/WillDreamer/Awesome-AI4CFD.

A Survey of Generative Techniques for Spatial-Temporal Data Mining

This paper focuses on the integration of generative techniques into spatial-temporal data mining, considering the significant growth and diverse nature of spatial-temporal data. With the advancements in RNNs, CNNs, and other non-generative techniques, researchers have explored their application in capturing temporal and spatial dependencies within spatial-temporal data. However, the emergence of generative techniques such as LLMs, SSL, Seq2Seq and diffusion models has opened up new possibilities for enhancing spatial-temporal data mining further. The paper provides a comprehensive analysis of generative technique-based spatial-temporal methods and introduces a standardized framework specifically designed for the spatial-temporal data mining pipeline. By offering a detailed review and a novel taxonomy of spatial-temporal methodology utilizing generative techniques, the paper enables a deeper understanding of the various techniques employed in this field. Furthermore, the paper highlights promising future research directions, urging researchers to delve deeper into spatial-temporal data mining. It emphasizes the need to explore untapped opportunities and push the boundaries of knowledge to unlock new insights and improve the effectiveness and efficiency of spatial-temporal data mining. By integrating generative techniques and providing a standardized framework, the paper contributes to advancing the field and encourages researchers to explore the vast potential of generative techniques in spatial-temporal data mining.

BENO: Boundary-embedded Neural Operators for Elliptic PDEs

Elliptic partial differential equations (PDEs) are a major class of time-independent PDEs that play a key role in many scientific and engineering domains such as fluid dynamics, plasma physics, and solid mechanics. Recently, neural operators have emerged as a promising technique to solve elliptic PDEs more efficiently by directly mapping the input to solutions. However, existing networks typically cannot handle complex geometries and inhomogeneous boundary values present in the real world. Here we introduce Boundary-Embedded Neural Operators (BENO), a novel neural operator architecture that embeds the complex geometries and inhomogeneous boundary values into the solving of elliptic PDEs. Inspired by classical Green's function, BENO consists of two branches of Graph Neural Networks (GNNs) for interior source term and boundary values, respectively. Furthermore, a Transformer encoder maps the global boundary geometry into a latent vector which influences each message passing layer of the GNNs. We test our model extensively in elliptic PDEs with various boundary conditions. We show that all existing baseline methods fail to learn the solution operator. In contrast, our model, endowed with boundary-embedded architecture, outperforms state-of-the-art neural operators and strong baselines by an average of 60.96\%. Our source code can be found https://github.com/AI4Science-WestlakeU/beno.git.

When Parameter-efficient Tuning Meets General-purpose Vision-language Models

Instruction tuning has shown promising potential for developing general-purpose AI capabilities by using large-scale pre-trained models and boosts growing research to integrate multimodal information for creative applications. However, existing works still face two main limitations: the high training costs and heavy computing resource dependence of full model fine-tuning, and the lack of semantic information in instructions, which hinders multimodal alignment. Addressing these challenges, this paper proposes a novel approach to utilize Parameter-Efficient Tuning for generAl-purpose vision-Language models, namely PETAL. PETAL revolutionizes the training process by requiring only 0.5% of the total parameters, achieved through a unique mode approximation technique, which significantly reduces the training costs and reliance on heavy computing resources. Furthermore, PETAL enhances the semantic depth of instructions in two innovative ways: 1) by introducing adaptive instruction mixture-of-experts(MOEs), and 2) by fortifying the score-based linkage between parameter-efficient tuning and mutual information. Our extensive experiments across five multimodal downstream benchmarks reveal that PETAL not only outperforms current state-of-the-art methods in most scenarios but also surpasses full fine-tuning models in effectiveness. Additionally, our approach demonstrates remarkable advantages in few-shot settings, backed by comprehensive visualization analyses. Our source code is available at: https://github. com/melonking32/PETAL.

PastNet: Introducing Physical Inductive Biases for Spatio-temporal Video Prediction

In this paper, we investigate the challenge of spatio-temporal video prediction, which involves generating future videos based on historical data streams. Existing approaches typically utilize external information such as semantic maps to enhance video prediction, which often neglect the inherent physical knowledge embedded within videos. Furthermore, their high computational demands could impede their applications for high-resolution videos. To address these constraints, we introduce a novel approach called Physics-assisted Spatio-temporal Network (PastNet) for generating high-quality video predictions. The core of our PastNet lies in incorporating a spectral convolution operator in the Fourier domain, which efficiently introduces inductive biases from the underlying physical laws. Additionally, we employ a memory bank with the estimated intrinsic dimensionality to discretize local features during the processing of complex spatio-temporal signals, thereby reducing computational costs and facilitating efficient high-resolution video prediction. Extensive experiments on various widely-used datasets demonstrate the effectiveness and efficiency of the proposed PastNet compared with state-of-the-art methods, particularly in high-resolution scenarios. Our code is available at https://github.com/easylearningscores/PastNet.

Mode Approximation Makes Good Multimodal Prompts

Driven by the progress of large-scale pre-training, parameter-efficient transfer learning has gained immense popularity across different subfields of Artificial Intelligence. The core is to adapt the model to downstream tasks with only a small set of parameters. Recently, researchers have leveraged such proven techniques in multimodal tasks and achieve promising results. However, two critical issues remain unresolved: how to further reduce the complexity with lightweight design and how to boost alignment between modalities under extremely low parameters. In this paper, we propose A graceful prompt framework for cross-modal transfer (Aurora) to overcome these challenges. Considering the redundancy in existing architectures, we first utilize the mode approximation to generate 0.1M trainable parameters to implement the multimodal prompt tuning, which explores the low intrinsic dimension with only 0.04% parameters of the pre-trained model. Then, for better modality alignment, we propose the Informative Context Enhancement and Gated Query Transformation module under extremely few parameters scenes. A thorough evaluation on six cross-modal benchmarks shows that it not only outperforms the state-of-the-art but even outperforms the full fine-tuning approach. Our code is available at: https://github.com/WillDreamer/Aurora.