We present PORTAL, a novel framework for developing artificial intelligence agents capable of playing thousands of 3D video games through language-guided policy generation. By transforming decision-making problems into language modeling tasks, our approach leverages large language models (LLMs) to generate behavior trees represented in domain-specific language (DSL). This method eliminates the computational burden associated with traditional reinforcement learning approaches while preserving strategic depth and rapid adaptability. Our framework introduces a hybrid policy structure that combines rule-based nodes with neural network components, enabling both high-level strategic reasoning and precise low-level control. A dual-feedback mechanism incorporating quantitative game metrics and vision-language model analysis facilitates iterative policy improvement at both tactical and strategic levels. The resulting policies are instantaneously deployable, human-interpretable, and capable of generalizing across diverse gaming environments. Experimental results demonstrate PORTAL's effectiveness across thousands of first-person shooter (FPS) games, showcasing significant improvements in development efficiency, policy generalization, and behavior diversity compared to traditional approaches. PORTAL represents a significant advancement in game AI development, offering a practical solution for creating sophisticated agents that can operate across thousands of commercial video games with minimal development overhead. Experiment results on the 3D video games are best viewed on https://zhongwen.one/projects/portal .

We introduce Test-Time Discovery (TTD) as a novel task that addresses class shifts during testing, requiring models to simultaneously identify emerging categories while preserving previously learned ones. A key challenge in TTD is distinguishing newly discovered classes from those already identified. To address this, we propose a training-free, hash-based memory mechanism that enhances class discovery through fine-grained comparisons with past test samples. Leveraging the characteristics of unknown classes, our approach introduces hash representation based on feature scale and directions, utilizing Locality-Sensitive Hashing (LSH) for efficient grouping of similar samples. This enables test samples to be easily and quickly compared with relevant past instances. Furthermore, we design a collaborative classification strategy, combining a prototype classifier for known classes with an LSH-based classifier for novel ones. To enhance reliability, we incorporate a self-correction mechanism that refines memory labels through hash-based neighbor retrieval, ensuring more stable and accurate class assignments. Experimental results demonstrate that our method achieves good discovery of novel categories while maintaining performance on known classes, establishing a new paradigm in model testing. Our code is available at https://github.com/fanlyu/ttd.

Personalized text generation aims to infer users' writing style preferences from their historical texts and generate outputs that faithfully reflect these stylistic characteristics. Existing solutions primarily adopt two paradigms: retrieval-augmented generation (RAG) and parameter-efficient fine-tuning (PEFT). While these approaches have advanced the field, they suffer from two critical limitations: (1) the entanglement of content semantics and stylistic patterns in historical texts impedes accurate modeling of user-specific writing preferences; and (2) scalability challenges arising from both RAG's inference latency by retrieval operations and PEFT's parameter storage requirements for per user model. To overcome these limitations, we propose StyleVector, a training-free framework that disentangles and represents personalized writing style as a vector in LLM's activation space, enabling style-steered generation during inference without requiring costly retrieval or parameter storage. Comprehensive experiments demonstrate that our framework achieves a significant 8% relative improvement in personalized generation while reducing storage requirements by 1700 times over PEFT method.

The dynamic nature of proteins, influenced by ligand interactions, is essential for comprehending protein function and progressing drug discovery. Traditional structure-based drug design (SBDD) approaches typically target binding sites with rigid structures, limiting their practical application in drug development. While molecular dynamics simulation can theoretically capture all the biologically relevant conformations, the transition rate is dictated by the intrinsic energy barrier between them, making the sampling process computationally expensive. To overcome the aforementioned challenges, we propose to use generative modeling for SBDD considering conformational changes of protein pockets. We curate a dataset of apo and multiple holo states of protein-ligand complexes, simulated by molecular dynamics, and propose a full-atom flow model (and a stochastic version), named DynamicFlow, that learns to transform apo pockets and noisy ligands into holo pockets and corresponding 3D ligand molecules. Additionally, the resultant holo-like states provide superior inputs for traditional SBDD approaches, playing a significant role in practical drug discovery. Modern deep learning is advancing several areas within drug discovery. Notably, among these, structure-based drug design (SBDD) (Anderson, 2003) emerges as a particularly significant and challenging domain. SBDD aims to discover drug-like ligand molecules specifically tailored to target binding sites. However, the complexity of chemical space and the dynamic nature of molecule conformations make traditional methods such as high throughput and virtual screenings inefficient. Additionally, relying on compound databases limits the diversity of identified molecules. Thus, deep generative models, such as autoregressive models (Luo et al., 2021; Peng et al., 2022) and diffusion models (Guan et al., 2023; Schneuing et al., 2022), have been introduced as a tool for de novo 3D ligand molecule design based on binding pockets, significantly transforming research paradigms. However, most SBDD methods based on deep generative models assume that proteins are rigid (Peng et al., 2022; Guan et al., 2024). However, the dynamic behavior of proteins is crucial for practical drug discovery (Karelina et al., 2023; Boehr et al., 2009). Thermodynamic fluctuations result in proteins existing as an ensemble of various conformational states, and such states may interact with different drug molecules. During binding, the protein's structure may undergo fine-tuning, adopting different conformations to optimize its interaction with the drug, a phenomenon referred to as induced fit (Sherman et al., 2006).

Spatio-temporal data, which commonly arise in real-world applications such as traffic monitoring, financial transactions, and ride-share demands, represent a special category of multivariate time series. They exhibit two distinct characteristics: high dimensionality and commensurability across spatial locations. These attributes call for computationally efficient modeling approaches and facilitate the use of univariate forecasting models in a channel-independent fashion. SparseTSF, a recently introduced competitive univariate forecasting model, harnesses periodicity to achieve compactness by concentrating on cross-period dynamics, thereby extending the Pareto frontier with respect to model size and predictive performance. Nonetheless, it underperforms on spatio-temporal data due to an inadequate capture of intra-period temporal dependencies. To address this shortcoming, we propose UltraSTF, which integrates a cross-period forecasting module with an ultra-compact shape bank component. Our model effectively detects recurring patterns in time series through the attention mechanism of the shape bank component, thereby strengthening its ability to learn intra-period dynamics. UltraSTF achieves state-of-the-art performance on the LargeST benchmark while employing fewer than 0.2% of the parameters required by the second-best approaches, thus further extending the Pareto frontier of existing methods.

Graph Transformers (GTs) have demonstrated a strong capability in modeling graph structures by addressing the intrinsic limitations of graph neural networks (GNNs), such as over-smoothing and over-squashing. Recent studies have proposed diverse architectures, enhanced explainability, and practical applications for Graph Transformers. In light of these rapid developments, we conduct a comprehensive review of Graph Transformers, covering aspects such as their architectures, theoretical foundations, and applications within this survey. We categorize the architecture of Graph Transformers according to their strategies for processing structural information, including graph tokenization, positional encoding, structure-aware attention and model ensemble. Furthermore, from the theoretical perspective, we examine the expressivity of Graph Transformers in various discussed architectures and contrast them with other advanced graph learning algorithms to discover the connections. Furthermore, we provide a summary of the practical applications where Graph Transformers have been utilized, such as molecule, protein, language, vision, traffic, brain and material data. At the end of this survey, we will discuss the current challenges and prospective directions in Graph Transformers for potential future research.

Achieving real-time SLAM on mobile robotic systems with limited computational resources is challenging because the complexity of SLAM algorithms increases over time. This restriction can be lifted by offloading computations to edge servers, forming the emerging paradigm of edge-assisted SLAM. Nevertheless, the exogenous and stochastic input processes affect the dynamics of the edge-assisted SLAM system. Moreover, the requirements of clients on SLAM metrics change over time, exerting implicit and time-varying effects on the system. In this paper, we aim to push the limit beyond existing edge-assist SLAM by proposing a new architecture that can handle the input-driven processes and also satisfy clients' implicit and time-varying requirements. The key innovations of our work involve a regional feature prediction method for importance-aware local data processing, a configuration adaptation policy that integrates data compression/decompression and task offloading, and an input-dependent learning framework for task scheduling with constraint satisfaction. Extensive experiments prove that our architecture improves pose estimation accuracy and saves up to 47% of communication costs compared with a popular edge-assisted SLAM system, as well as effectively satisfies the clients' requirements. Index Terms --Simultaneous localization and mapping (SLAM), mobile edge computing (MEC), task offloading, task scheduling, and constrained reinforcement learning.

Attention calculation is extremely time-consuming for long-sequence inference tasks, such as text or image/video generation, in large models. To accelerate this process, we developed a low-precision, mathematically-equivalent algorithm called PASA, based on Flash Attention. PASA introduces two novel techniques: online pseudo-average shifting and global recovering. These techniques enable the use of half-precision computation throughout the Flash Attention process without incurring overflow instability or unacceptable numerical accuracy loss. This algorithm enhances performance on memory-restricted AI hardware architectures, such as the Ascend Neural-network Processing Unit(NPU), by reducing data movement and increasing computational FLOPs. The algorithm is validated using both designed random benchmarks and real large models. We find that the large bias and amplitude of attention input data are critical factors contributing to numerical overflow ($>65504$ for half precision) in two different categories of large models (Qwen2-7B language models and Stable-Video-Diffusion multi-modal models). Specifically, overflow arises due to the large bias in the sequence dimension and the resonance mechanism between the query and key in the head dimension of the Stable-Video-Diffusion models. The resonance mechanism is defined as phase coincidence or 180-degree phase shift between query and key matrices. It will remarkably amplify the element values of attention score matrix. This issue also applies to the Qwen models. Additionally, numerical accuracy is assessed through root mean square error (RMSE) and by comparing the final generated texts and videos to those produced using high-precision attention.

Large language models (LLMs) with extended context windows enable tasks requiring extensive information integration but are limited by the scarcity of high-quality, diverse datasets for long-context instruction tuning. Existing data synthesis methods focus narrowly on objectives like fact retrieval and summarization, restricting their generalizability to complex, real-world tasks. WildLong extracts meta-information from real user queries, models co-occurrence relationships via graph-based methods, and employs adaptive generation to produce scalable data. It extends beyond single-document tasks to support multi-document reasoning, such as cross-document comparison and aggregation. Our models, finetuned on 150K instruction-response pairs synthesized using WildLong, surpasses existing open-source long-context-optimized models across benchmarks while maintaining strong performance on short-context tasks without incorporating supplementary short-context data. By generating a more diverse and realistic long-context instruction dataset, WildLong enhances LLMs' ability to generalize to complex, real-world reasoning over long contexts, establishing a new paradigm for long-context data synthesis.

Published as a conference paper at ICLR 2025M OLS PECTRA: P RETRAINING 3D M OLECULAR R EP-RESENTATION WITHM ULTI-MODALE NERGYS PECTRA Liang Wang 1,2 Shaozhen Liu 1 Y u Rong 3 Deli Zhao 3 Qiang Liu 1,2 Shu Wu 1,2 Liang Wang 1,2 1 New Laboratory of Pattern Recognition (NLPR), State Key Laboratory of Multimodal Artificial Intelligence Systems (MAIS), Institute of Automation, Chinese Academy of Sciences (CASIA) 2 School of Artificial Intelligence, University of Chinese Academy of Sciences 3 DAMO Academy, Alibaba Group A BSTRACT Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular energy states from classical mechanics. This limitation results in a significant oversight of quantum mechanical effects, such as quantized (discrete) energy level structures, which offer a more accurate estimation of molecular energy and can be experimentally measured through energy spectra. In this paper, we propose to utilize the energy spectra to enhance the pre-training of 3D molecular representations (MolSpectra), thereby infusing the knowledge of quantum mechanics into the molecular representations. Specifically, we propose SpecFormer, a multi-spectrum encoder for encoding molecular spectra via masked patch reconstruction. By further aligning outputs from the 3D encoder and spectrum encoder using a contrastive objective, we enhance the 3D encoder's understanding of molecules. Evaluations on public benchmarks reveal that our pre-trained representations surpass existing methods in predicting molecular properties and modeling dynamics. Given the scarcity of molecular property labels, self-supervised representation pre-training has been proposed and utilized to provide generalizable representations (Hu et al., 2020; Rong et al., 2020; Ma et al., 2024). In contrast to contrastive learning (Wang et al., 2022; Kim et al., 2022) and masked modeling (Hou et al., 2022; Liu et al., 2023c; Wang et al., 2024b) on 2D molecular graphs and molecular languages (e.g., SMILES), the design of pre-training strategies on 3D molecular geometries is more closely aligned with physical principles. Previous studies (Zaidi et al., 2023; Jiao et al., 2023) have guided representation learning through denoising processes on 3D molecular geometries, theoretically demonstrating that denoising 3D geometries is equivalent to learning molecular force fields, specifically the negative gradient of molecular potential energy with respect to position. Essentially, these studies reveal that establishing the relationship between 3D geometries and the energy states of molecular systems is an effective pathway to learn 3D molecular representations.