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Applications · Chemistry and Drug Discovery

Zizhuo Zhang, Lijun Wu, Kaiyuan Gao, Jiangchao Yao, Tao Qin, Bo Han

Molecular docking that predicts the bound structures of small molecules (ligands) to their protein targets, plays a vital role in drug discovery. However, existing docking methods often face limitations: they either overlook crucial structural changes by assuming protein rigidity or suffer from low computational efficiency due to their reliance on generative models for structure sampling. To address these challenges, we propose FABFlex, a fast and accurate regression-based multi-task learning model designed for realistic blind flexible docking scenarios, where proteins exhibit flexibility and binding pocket sites are unknown (blind). Specifically, FABFlex's architecture comprises three specialized modules working in concert: (1) A pocket prediction module that identifies potential binding sites, addressing the challenges inherent in blind docking scenarios. (2) A ligand docking module that predicts the bound (holo) structures of ligands from their unbound (apo) states. (3) A pocket docking module that forecasts the holo structures of protein pockets from their apo conformations. Notably, FABFlex incorporates an iterative update mechanism that serves as a conduit between the ligand and pocket docking modules, enabling continuous structural refinements. This approach effectively integrates the three subtasks of blind flexible docking—pocket identification, ligand conformation prediction, and protein flexibility modeling—into a unified, coherent framework. Extensive experiments on public benchmark datasets demonstrate that FABFlex not only achieves superior effectiveness in predicting accurate binding modes but also exhibits a significant speed advantage (208$\times$) compared to existing state-of-the-art methods. Our code is released at~\url{https://github.com/tmlr-group/FABFlex}.

Deep Learning · Graph Neural Networks

Yam Eitan, Yoav Gelberg, Guy Bar-Shalom, Fabrizio Frasca, Michael Bronstein, Haggai Maron

Topological deep learning (TDL) is a rapidly growing field that seeks to leverage topological structure in data and facilitate learning from data supported on topological objects, ranging from molecules to 3D shapes. Most TDL architectures can be unified under the framework of higher-order message-passing (HOMP), which generalizes graph message-passing to higher-order domains. In the first part of the paper, we explore HOMP's expressive power from a topological perspective, demonstrating the framework's inability to capture fundamental topological and metric invariants such as diameter, orientability, planarity, and homology. In addition, we demonstrate HOMP's limitations in fully leveraging lifting and pooling methods on graphs. To the best of our knowledge, this is the first work to study the expressivity of TDL from a topological perspective. In the second part of the paper, we develop two new classes of architectures -- multi-cellular networks (MCN) and scalable MCN (SMCN) -- which draw inspiration from expressive GNNs. MCN can reach full expressivity, but scaling it to large data objects can be computationally expansive. Designed as a more scalable alternative, SMCN still mitigates many of HOMP's expressivity limitations. Finally, we design new benchmarks for evaluating models based on their ability to learn topological properties of complexes. We then evaluate SMCN on these benchmarks as well as on real-world graph datasets, demonstrating improvements over both HOMP baselines and expressive graph methods, highlighting the value of expressively leveraging topological information.

Deep Learning · Large Language Models

Gonzalo Gonzalez-Pumariega, Leong Yean, Neha Sunkara, Sanjiban Choudhury

Effective asynchronous planning, or the ability to efficiently reason and plan over states and actions that must happen in parallel or sequentially, is essential for agents that must account for time delays, reason over diverse long-horizon tasks, and collaborate with other agents. While large language model (LLM) agents show promise in high-level task planning, current benchmarks focus primarily on short-horizon tasks and do not evaluate such asynchronous planning capabilities. We introduce Robotouille, a challenging benchmark environment designed to test LLM agents' ability to handle long-horizon asynchronous scenarios. Our synchronous and asynchronous datasets capture increasingly complex planning challenges that go beyond existing benchmarks, requiring agents to manage over-lapping tasks and interruptions Our results show that ReAct (gpt-4o) achieves 47% on synchronous tasks but only 11% on asynchronous tasks, highlighting significant room for improvement. We further analyze failure modes, demonstrating the need for LLM agents to better incorporate long-horizon feedback and self-audit their reasoning during task execution.

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

Hanmo Liu, Shimin Di, Jialiang Wang, Zhili Wang, Jiachuan Wang, Xiaofang Zhou, Lei Chen

In recent years, the design and transfer of neural network models have been widely studied due to their exceptional performance and capabilities. However, the complex nature of datasets and the vast architecture space pose significant challenges for both manual and automated algorithms in creating high-performance models. Inspired by researchers who design, train, and document the performance of various models across different datasets, this paper introduces a novel schema that transforms the benchmark data into a Knowledge Benchmark Graph (KBG), which primarily stores the facts in the form of performance(data, model). Constructing the KBG facilitates the structured storage of design knowledge, aiding subsequent model design and transfer. However, it is a non-trivial task to retrieve or design suitable neural networks based on the KBG, as real-world data are often off the records. To tackle this challenge, we propose transferring existing models stored in KBG by establishing correlations between unseen and previously seen datasets. Given that measuring dataset similarity is a complex and open-ended issue, we explore the potential for evaluating the correctness of the similarity function. Then, we further integrate the KBG with Large Language Models (LLMs), assisting LLMs to think and retrieve existing model knowledge in a manner akin to humans when designing or transferring models. We demonstrate our method specifically in the context of Graph Neural Network (GNN) architecture design, constructing a KBG (with 26,206 models, 211,669 performance records, and 2,540,064 facts) and validating the effectiveness of leveraging the KBG to promote GNN architecture design.

Deep Learning · Algorithms

Nikos Dimitriadis, Pascal Frossard, François Fleuret

Multi-task trade-offs in machine learning can be addressed via Pareto Front Learning (PFL) methods that parameterize the Pareto Front (PF) with a single model. PFL permits to select the desired operational point during inference, contrary to traditional Multi-Task Learning (MTL) that optimizes for a single trade-off decided prior to training. However, recent PFL methodologies suffer from limited scalability, slow convergence, and excessive memory requirements, while exhibiting inconsistent mappings from preference to objective space. We introduce PaLoRA, a novel parameter-efficient method that addresses these limitations in two ways. First, we augment any neural network architecture with task-specific low-rank adapters and continuously parameterize the Pareto Front in their convex hull. Our approach steers the original model and the adapters towards learning general and task-specific features, respectively. Second, we propose a deterministic sampling schedule of preference vectors that reinforces this division of labor, enabling faster convergence and strengthening the validity of the mapping from preference to objective space throughout training. Our experiments show that PaLoRA outperforms state-of-the-art MTL and PFL baselines across various datasets, scales to large networks, reducing the memory overhead $23.8-31.7$ times compared with competing PFL baselines in scene understanding benchmarks.

Applications · Computer Vision

Kalliopi Basioti, Pritish Sahu, Qingze Liu, Zihao Xu, Hao Wang, Vladimir Pavlovic

Raven’s Progressive Matrices (RPMs) is an established benchmark to examinethe ability to perform high-level abstract visual reasoning (AVR). Despite the current success of algorithms that solve this task, humans can generalize beyond a given puzzle and create new puzzles given a set of rules, whereas machines remain locked in solving a fixed puzzle from a curated choice list. We propose Generative Visual Puzzles (GenVP), a framework to model the entire RPM generation process, a substantially more challenging task. Our model’s capability spans from generating multiple solutions for one specific problem prompt to creating complete new puzzles out of the desired set of rules. Experiments on five different datasets indicate that GenVP achieves state-of-the-art (SOTA) performance both in puzzle-solving accuracy and out-of-distribution (OOD) generalization in 22 outof 24 OOD scenarios. Further, compared to SOTA generative approaches, which struggle to solve RPMs when the feasible solution space increases, GenVP efficiently generalizes to these challenging scenarios. Moreover, our model demonstrates the ability to produce a wide range of complete RPMs given a set of abstract rules by effectively capturing the relationships between abstract rules and visual object properties.

Fan Yin, Philippe Laban, XIANGYU PENG, Yilun Zhou, Yixin Mao, Vaibhav Vats, Linnea Ross, Divyansh Agarwal, Caiming Xiong, Chien-Sheng Wu

Malicious content generated by large language models (LLMs) can pose varying degrees of harm. Although existing LLM-based moderators can detect harmful content, they struggle to assess risk levels and may miss lower-risk outputs. Accurate risk assessment allows platforms with different safety thresholds to tailor content filtering and rejection. In this paper, we introduce per-topic severity rubrics for 11 harmful topics and build BingoGuard, an LLM-based moderation system designed to predict both binary safety labels and severity levels. To address the lack of annotations on levels of severity, we propose a scalable generate-then-filter framework that first generates responses across different severity levels and then filters out low-quality responses. Using this framework, we create BingoGuardTrain, a training dataset with 54,897 examples covering a variety of topics, response severity, styles, and BingoGuardTest, a test set with 988 examples explicitly labeled based on our severity rubrics that enables fine-grained analysis on model behaviors on different severity levels. Our BingoGuard-8B, trained on BingoGuardTrain, achieves the state-of-the-art performance on several moderation benchmarks, including WildGuardTest and HarmBench, as well as BingoGuardTest, outperforming best public models, WildGuard, by 4.3\%. Our analysis demonstrates that incorporating severity levels into training significantly enhances detection performance and enables the model to effectively gauge the severity of harmful responses. Warning: this paper includes red-teaming examples that may be harmful in nature.

Applications · Computer Vision

Junli Cao, Vidit Goel, Chaoyang Wang, Anil Kag, Ju Hu, Sergei Korolev, Chenfanfu Jiang, Sergey Tulyakov, Jian Ren

Recent approaches representing 3D objects and scenes using Gaussian splats show increased rendering speed across a variety of platforms and devices. While rendering such representations is indeed extremely efficient, storing and transmitting them is often prohibitively expensive. To represent large-scale scenes, one often needs to store millions of 3D Gaussian, which can occupy up to gigabytes of storage. This creates a significant practical barrier, preventing widespread adoption on resource-constrained devices.In this work, we propose a new representation that dramatically reduces the hard drive footprint while featuring similar or improved quality when compared to the standard 3D Gaussian splats. This representation leverages the inherent feature sharing among splats in the close proximity using a hierarchical tree structure, with which only the parent splats need to be stored. We present a method for constructing tree structures from naturally unstructured point clouds. Additionally, we propose the adaptive tree manipulation to prune the redundant trees in the space, while spawn new ones from the significant children splats during the optimization process. On the benchmark datasets, we achieve 20x storage reduction in hard-drive footprint with improved fidelity compared to the vanilla 3DGS and 2-5x reduction compared to the exiting compact solutions. More importantly, we demonstrate the practical application of our method in real-world rendering on mobile devices and AR glasses.

Probabilistic Methods · Bayesian Models and Methods

Hongkai Zheng, Wenda Chu, Bingliang Zhang, Zihui Wu, Austin Wang, Berthy Feng, Caifeng Zou, Yu Sun, Nikola Kovachki, Zachary Ross 等

Plug-and-play diffusion priors (PnPDP) have emerged as a promising research direction for solving inverse problems. However, current studies primarily focus on natural image restoration, leaving the performance of these algorithms in scientific inverse problems largely unexplored. To address this gap, we introduce \textsc{InverseBench}, a framework that evaluates diffusion models across five distinct scientific inverse problems. These problems present unique structural challenges that differ from existing benchmarks, arising from critical scientific applications such as optical tomography, medical imaging, black hole imaging, seismology, and fluid dynamics. With \textsc{InverseBench}, we benchmark 14 inverse problem algorithms that use plug-and-play diffusion priors against strong, domain-specific baselines, offering valuable new insights into the strengths and weaknesses of existing algorithms. To facilitate further research and development, we open-source the codebase, along with datasets and pre-trained models, at [https://devzhk.github.io/InverseBench/](https://devzhk.github.io/InverseBench/).

Deep Learning · Large Language Models

Yingzi Ma, Jiongxiao Wang, Fei Wang, Siyuan Ma, Jiazhao Li, Jinsheng Pan, Xiujun Li, Furong Huang, Lichao Sun, Bo Li 等

Machine unlearning has emerged as an effective strategy for forgetting specific information in the training data. However, with the increasing integration of visual data, privacy concerns in Vision Language Models (VLMs) remain underexplored. To address this, we introduce Facial Identity Unlearning Benchmark (FIUBench), a novel VLM unlearning benchmark designed to robustly evaluate the effectiveness of unlearning algorithms under the Right to be Forgotten setting. Specifically, we formulate the VLM unlearning task via constructing the Fictitious Facial Identity VQA dataset and apply a two-stage evaluation pipeline that is designed to precisely control the sources of information and their exposure levels. In terms of evaluation, since VLM supports various forms of ways to ask questions with the same semantic meaning, we also provide robust evaluation metrics including membership inference attacks and carefully designed adversarial privacy attacks to evaluate the performance of algorithms. Through the evaluation of four baseline VLM unlearning algorithms within FIUBench, we find that all methods remain limited in their unlearning performance, with significant trade-offs between model utility and forget quality. Furthermore, our findings also highlight the importance of privacy attacks for robust evaluations. We hope FIUBench will drive progress in developing more effective VLM unlearning algorithms.

Deep Learning · Generative Models and Autoencoders

Parham Rezaei, Farzan Farnia, Cheuk Ting Li

The availability of multiple training algorithms and architectures for generative models requires a selection mechanism to form a single model over a group of well-trained generation models. The selection task is commonly addressed by identifying the model that maximizes an evaluation score based on the diversity and quality of the generated data. However, such a best-model identification approach overlooks the possibility that a mixture of available models can outperform each individual model. In this work, we numerically show that a mixture of generative models on benchmark image datasets can indeed achieve a better evaluation score (based on FID and KID scores), compared to the individual models. This observation motivates the development of efficient algorithms for selecting the optimal mixture of the models. To address this, we formulate a quadratic optimization problem to find an optimal mixture model achieving the maximum of kernel-based evaluation scores including kernel inception distance (KID) and Rényi kernel entropy (RKE). To identify the optimal mixture of the models using the fewest possible sample queries, we view the selection task as a multi-armed bandit (MAB) problem and propose the *Mixture Upper Confidence Bound (Mixture-UCB)* algorithm that provably converges to the optimal mixture of the involved models. More broadly, the proposed Mixture-UCB can be extended to optimize every convex quadratic function of the mixture weights in a general MAB setting. We prove a regret bound for the Mixture-UCB algorithm and perform several numerical experiments to show the success of Mixture-UCB in finding the optimal mixture of text and image generative models. The project code is available in the [Mixture-UCB Github repository](https://github.com/Rezaei-Parham/Mixture-UCB).

Xiaofeng Wang, Yiming Wang, Wenhong Zhu, Rui Wang

Geometric ability is a significant challenge for large language models (LLMs) due to the need for advanced spatial comprehension and abstract thinking. Existing datasets primarily evaluate LLMs on their final answers, but they cannot truly measure their true understanding of geometric structures, as LLMs can arrive at correct answers by coincidence. To fill this gap, we introduce the GeomRel dataset, designed to evaluate LLMs’ understanding of geometric structures by isolating the core step of geometric relationship identification in problem-solving. Using this benchmark, we conduct thorough evaluations of diverse LLMs and identify key limitations in understanding geometric structures. We further propose the Geometry Chain-of-Thought (GeoCoT) method, which enhances LLMs’ ability to identify geometric relationships, resulting in significant performance improvements.

Deep Learning · Large Language Models

Feijie Wu, Xiaoze Liu, Haoyu Wang, Xingchen Wang, Lu Su, Jing Gao

Reinforcement learning with human feedback (RLHF) fine-tunes a pretrained large language model (LLM) using user preference data, enabling it to generate content aligned with human preferences. However, due to privacy concerns, users may be reluctant to share sensitive preference data. To address this, we propose utilizing Federated Learning (FL) techniques, allowing large-scale preference collection from diverse real-world users without requiring them to transmit data to a central server. Our federated RLHF methods (i.e., FedBis and FedBiscuit) encode each client’s preferences into binary selectors and aggregate them to capture common preferences. In particular, FedBiscuit overcomes key challenges, such as preference heterogeneity and reward hacking, through innovative solutions like grouping clients with similar preferences to reduce heterogeneity and using multiple binary selectors to enhance LLM output quality. To evaluate the performance of the proposed methods, we establish the first federated RLHF benchmark with a heterogeneous human preference dataset. Experimental results show that by integrating the LLM with aggregated client preferences, FedBis and FedBiscuit significantly enhance the professionalism and readability of the generated content.

Applications · Computer Vision

Can Zhang, Gim H Lee

The primary focus of most recent works on open-vocabulary neural fields is extracting precise semantic featuresfrom the VLMs and then consolidating them efficiently into a multi-view consistent 3D neural fieldsrepresentation. However, most existing works over-trusted SAM to regularize image-level CLIP without any further refinement. Moreover, several existing works improved efficiency by dimensionality reduction of semantic features from 2D VLMs before fusing with 3DGS semantic fields, which inevitably leads to multi-view inconsistency. In this work, we propose econSG for open-vocabulary semantic segmentation with 3DGS. Our econSG consists of: 1) A Confidence-region Guided Regularization (CRR) that mutually refines SAM and CLIP to get the best of both worlds for precise semantic features with complete and precise boundaries. 2) A low dimensional contextual space to enforce 3D multi-view consistency while improving computational efficiency by fusing backprojected multi-view 2D features and follow by dimensional reduction directly on the fused 3D features instead of operating on each 2D view separately. Our econSG show state-of-the-art performance on four benchmark datasets compared to the existing methods. Furthermore, we are also the most efficient training among all the methods.

Social Aspects · Trustworthy Machine Learning

Linlin Yu, Bowen Yang, Tianhao Wang, Kangshuo Li, Feng Chen

The fusion of raw sensor data to create a Bird's Eye View (BEV) representation is critical for autonomous vehicle planning and control. Despite the growing interest in using deep learning models for BEV semantic segmentation, anticipating segmentation errors and enhancing the explainability of these models remain underexplored. This paper introduces a comprehensive benchmark for predictive uncertainty quantification in BEV segmentation, evaluating multiple uncertainty quantification methods across three popular datasets with three representative network architectures. Our study focuses on the effectiveness of quantified uncertainty in detecting misclassified and out-of-distribution (OOD) pixels while also improving model calibration. Through empirical analysis, we uncover challenges in existing uncertainty quantification methods and demonstrate the potential of evidential deep learning techniques, which capture both aleatoric and epistemic uncertainty. To address these challenges, we propose a novel loss function, Uncertainty-Focal-Cross-Entropy (UFCE), specifically designed for highly imbalanced data, along with a simple uncertainty-scaling regularization term that improves both uncertainty quantification and model calibration for BEV segmentation.

Social Aspects · Accountability, Transparency and Interpretability

Maximilian Muschalik, Fabian Fumagalli, Paolo Frazzetto, Janine Strotherm, Luca Hermes, Alessandro Sperduti, Eyke Hüllermeier, Barbara E Hammer

Albeit the ubiquitous use of Graph Neural Networks (GNNs) in machine learning (ML) prediction tasks involving graph-structured data, their interpretability remains challenging. In explainable artificial intelligence (XAI), the Shapley Value (SV) is the predominant method to quantify contributions of individual features to a ML model’s output. Addressing the limitations of SVs in complex prediction models, Shapley Interactions (SIs) extend the SV to groups of features. In this work, we explain single graph predictions of GNNs with SIs that quantify node contributions and interactions among multiple nodes. By exploiting the GNN architecture, we show that the structure of interactions in node embeddings are preserved for graph prediction. As a result, the exponential complexity of SIs depends only on the receptive fields, i.e. the message-passing ranges determined by the connectivity of the graph and the number of convolutional layers. Based on our theoretical results, we introduce GraphSHAP-IQ, an efficient approach to compute any-order SIs exactly. GraphSHAP-IQ is applicable to popular message passing techniques in conjunction with a linear global pooling and output layer. We showcase that GraphSHAP-IQ substantially reduces the exponential complexity of computing exact SIs on multiple benchmark datasets. Beyond exact computation, we evaluate GraphSHAP-IQ’s approximation of SIs on popular GNN architectures and compare with existing baselines. Lastly, we visualize SIs of real-world water distribution networks and molecule structures using a SI-Graph.

Deep Learning · Large Language Models

Simran Kaur, Simon Park, Anirudh Goyal, Sanjeev Arora

We introduce INSTRUCT-SKILLMIX, an automated approach for creating diverse, high quality SFT data for instruction-following. The pipeline involves two stages, each leveraging an existing powerful LLM: (1) Skill extraction: uses the LLM to extract core “skills” for instruction-following by directly prompting the model. This is inspired by “LLM metacognition” of (Didolkar et al., 2024); (2) Data generation: uses the powerful LLM to generate (instruction, response) data thatexhibit a randomly chosen pair of these skills. Here, the use of random skill combinations promotes diversity and difficulty. The estimated cost of creating the dataset is under $600. Vanilla SFT (i.e., no PPO, DPO, or RL methods) on data generated from INSTRUCT-SKILLMIX leads to strong gains on instruction following benchmarks such as AlpacaEval 2.0, MT-Bench, and WildBench. With just 4K examples, LLaMA-3-8B-Base achieves 42.76% length-controlled win rate on AlpacaEval 2.0, a level similar to frontier models like Claude 3 Opus and LLaMA-3.1-405B-Instruct. Ablation studies also suggest plausible reasons for why creating open instruction-tuning datasets via naive crowd-sourcing has proved difficult. In our dataset,adding 20% low quality answers (“shirkers”) causes a noticeable degradation in performance.The INSTRUCT-SKILLMIX pipeline seems flexible and adaptable to other settings.

Guo Chen, Yicheng Liu, Yifei Huang, Baoqi Pei, Jilan Xu, Yuping He, Tong Lu, Yali Wang, Limin Wang

The existing video understanding benchmarks for multimodal large language models (MLLMs) mainly focus on short videos. The few benchmarks for long video understanding often rely on multiple-choice questions (MCQs). Due to the limitations of MCQ evaluations and the advanced reasoning abilities of MLLMs, models can often answer correctly by combining short video insights with elimination, without truly understanding the content. To bridge this gap, we introduce CG-Bench, a benchmark for clue-grounded question answering in long videos. CG-Bench emphasizes the model's ability to retrieve relevant clues, enhancing evaluation credibility. It includes 1,219 manually curated videos organized into 14 primary, 171 secondary, and 638 tertiary categories, making it the largest benchmark for long video analysis. The dataset features 12,129 QA pairs in three question types: perception, reasoning, and hallucination. To address the limitations of MCQ-based evaluation, we develop two novel clue-based methods: clue-grounded white box and black box evaluations, assessing whether models generate answers based on accurate video understanding. We evaluated multiple closed-source and open-source MLLMs on CG-Bench. The results show that current models struggle significantly with long videos compared to short ones, and there is a notable gap between open-source and commercial models. We hope CG-Bench will drive the development of more reliable and capable MLLMs for long video comprehension.

Zhiting Fan, Ruizhe Chen, Tianxiang Hu, Zuozhu Liu

The increasing deployment of large language model (LLM)-based chatbots has raised concerns regarding fairness. Fairness issues in LLMs may result in serious consequences, such as bias amplification, discrimination, and harm to minority groups. Many efforts are dedicated to evaluating and mitigating biases in LLMs. However, existing fairness benchmarks mainly focus on single-turn dialogues, while multi-turn scenarios, which better reflect real-world conversations, pose greater challenges due to conversational complexity and risk for bias accumulation. In this paper, we introduce a comprehensive benchmark for fairness of LLMs in multi-turn scenarios, **FairMT-Bench**. Specifically, We propose a task taxonomy to evaluate fairness of LLMs cross three stages: context understanding, interaction fairness, and fairness trade-offs, each comprising two tasks. To ensure coverage of diverse bias types and attributes, our multi-turn dialogue dataset FairMT-10K is constructed by integrating data from established fairness benchmarks. For evaluation, we employ GPT-4 along with bias classifiers like Llama-Guard-3, and human annotators to ensure robustness. Our experiments and analysis on FairMT-10K reveal that in multi-turn dialogue scenarios, LLMs are more prone to generating biased responses, showing significant variation in performance across different tasks and models. Based on these findings, we develop a more challenging dataset, FairMT-1K, and test 15 current state-of-the-art (SOTA) LLMs on this dataset. The results highlight the current state of fairness in LLMs and demonstrate the value of this benchmark for evaluating fairness of LLMs in more realistic multi-turn dialogue contexts. This underscores the need for future works to enhance LLM fairness and incorporate FairMT-1K in such efforts. Our code and dataset are available at https://github.com/FanZT6/FairMT-bench.

Deep Learning · Large Language Models

Kairui Yang, Zihao Guo, Gengjie Lin, Haotian Dong, Zhao Huang, Yipeng Wu, Die Zuo, Jibin Peng, Ziyuan Zhong, Xin WANG 等

Vehicle trajectory prediction is a crucial aspect of autonomous driving, which requires extensive trajectory data to train prediction models to understand the complex, varied, and unpredictable patterns of vehicular interactions. However, acquiring real-world data is expensive, so we advocate using Large Language Models (LLMs) to generate abundant and realistic trajectories of interacting vehicles efficiently. These models rely on textual descriptions of vehicle-to-vehicle interactions on a map to produce the trajectories. We introduce Trajectory-LLM (Traj-LLM), a new approach that takes brief descriptions of vehicular interactions as input and generates corresponding trajectories. Unlike language-based approaches that translate text directly to trajectories, Traj-LLM uses reasonable driving behaviors to align the vehicle trajectories with the text. This results in an "interaction-behavior-trajectory" translation process. We have also created a new dataset, Language-to-Trajectory (L2T), which includes 240K textual descriptions of vehicle interactions and behaviors, each paired with corresponding map topologies and vehicle trajectory segments. By leveraging the L2T dataset, Traj-LLM can adapt interactive trajectories to diverse map topologies. Furthermore, Traj-LLM generates additional data that enhances downstream prediction models, leading to consistent performance improvements across public benchmarks. The source code is released at https://github.com/TJU-IDVLab/Traj-LLM.