A2RL V\textsubscript{max}: The A2RL autonomous racing dataset for long-range, high-speed perception and multi-vehicle interaction

In autonomous driving development, a perception dataset is crucial, as it provides fundamental data for training, testing, and validating algorithms for an autonomous vehicle's multimodal perception systems. So far, most research has concentrated on providing datasets for well-structured urban environments. This work introduces the A2RL V\textsubscript{max} open-source dataset, specifically designed for perception tasks in high-speed autonomous driving and multi-vehicle interaction. The dataset was captured during the 2024 Abu Dhabi Autonomous Racing League (A2RL), held at the Yas Marina F1 Circuit, with participation from all competing teams. It contains diverse scenarios, including single-vehicle data at varying speeds, multi-vehicle sessions, and the full final four-vehicle race. The dataset contains almost 30,000 professionally annotated LiDAR point clouds, along with RADAR point clouds. In particular, it is the first large-scale dataset in autonomous racing to feature professionally annotated LiDAR point clouds, enabling deep learning-based perception research. The data is provided in a developer-friendly format, enabling easy implementation and evaluation in future research. We provide implementation and evaluation for off-the-shelf 3D detection and tracking methods. Although baseline methods show promising results for both 3D detection and tracking, specialized methods are required to address the unique challenges of high-speed autonomous driving. For a detailed description of the dataset, please visit the \href{https://tum-avs.github.io/A2RL_Dataset_website/}{A2RL V\textsubscript{max} Dataset Website}

WNOJ-LIO: A White-Noise-on-Jerk Motion-Prior EKF for High-Dynamic LiDAR-IMU Fusion

LiDAR-inertial odometry (LIO) is a key component of autonomous navigation, but high-dynamic driving exposes two coupled challenges: intra-scan motion distortion and vibration-contaminated inertial measurements. Most real-time LiDAR-inertial pipelines propagate the system state by integrating raw IMU measurements and then use the propagated trajectory for point cloud de-distortion, thereby propagating inertial noise into both the corrected scan and the subsequent scan-to-map registration. This paper presents WNOJ-LIO, a LiDAR-IMU fusion framework based on a White-Noise-on-Jerk (WNOJ) Extended Kalman Filter (EKF). WNOJ-LIO employs a decoupled WNOJ prior on $\R^3 \times \SO(3)$ for state prediction and treats the IMU as a high-frequency measurement source rather than the driver of state propagation. The resulting posterior state history is then used for LiDAR scan de-distortion and subsequent point-to-plane LiDAR updates. The decoupled process model enables closed-form covariance propagation, thereby bridging the gap between batch WNOJ Gaussian process (GP) trajectory priors and recursive filtering. Simulation results demonstrate improvements in acceleration and angular-velocity denoising, scan de-distortion, and localization accuracy over a FAST-LIO-style baseline. Real-world experiments were conducted using an autonomous racing car on four driving segments with maximum speeds ranging from 53 to 208~km/h, covering a wide range of vehicle vibration levels. The experiments further validate the proposed method and provide a comprehensive evaluation of its performance in estimating acceleration, angular velocity, body-frame linear velocity, attitude, and position under highly dynamic driving. The source code of WNOJ-LIO is publicly available at https://github.com/LvJohny/wnoj-ekf-lio.git.

Generating Developable 3D Molecules via Pocket-Conditioned Diffusion and Property-Aware Optimization

Drug discovery and development is time-consuming and resource-intensive, motivating computational approaches such as diffusion models for de novo drug design. Many such models follow the structure-based drug design (SBDD) paradigm, generating molecules to fit a target binding pocket. However, existing diffusion-based SBDD methods typically couple pocket and ligand representation learning, model interactions only at the atom level, and prioritize binding affinity over other developability properties. Here, we introduce conDitar-dev, a conditional diffusion-based SBDD framework for generating ligands with strong binding affinities and favorable ADMET properties. It consists of three modules: msPRL, a pretrained multi-scale pocket representation learning module; conDitar, a pocket-conditioned diffusion model guided by msPRL representations; and paOPT, a generation-time method for optimizing ligand developability. On a newly curated benchmark of human disease targets, conDitar outperforms state-of-the-art SBDD baselines, achieving an average binding score of -8.85 kcal/mol. Across five ADMET properties, conDitar-dev improves performance by up to 73% over conDitar. To further validate the abilities of conDitar-dev to generate developable molecules, we have applied it to two validated druggable targets: programmed death-ligand 1 (PD-L1) and colony-stimulating factor 1 receptor (CSF1R) proteins. Top-ranked generatively designed molecules and their analogs have been experimentally synthesized and biologically tested. Two molecules generated directly by conDitar-dev for PD-L1 exhibited SPR-derived $K_D$ values of 3.49 and 3.75 $μ$M, respectively. Hit expansion based on conDitar-dev-designed molecules identified selective CSF1R inhibitors with IC$_{50}$ values as low as 200 nM, while also uncovering opportunities for drug repositioning.

MMORF: A Multi-agent Framework for Designing Multi-objective Retrosynthesis Planning Systems

Multi-objective retrosynthesis planning is a critical chemistry task requiring dynamic balancing of quality, safety, and cost objectives. Language model-based multi-agent systems (MAS) offer a promising approach for this task: leveraging interactions of specialized agents to incorporate multiple objectives into retrosynthesis planning. We present MMORF, a framework for constructing MAS for multi-objective retrosynthesis planning. MMORF features modular agentic components, which can be flexibly combined and configured into different systems, enabling principled evaluation and comparison of different system designs. Using MMORF, we construct two representative MAS: MASIL and RFAS. On a newly curated benchmark consisting of 218 multi-objective retrosynthesis planning tasks, MASIL achieves strong safety and cost metrics on soft-constraint tasks, frequently Pareto-dominating baseline routes, while RFAS achieves a 48.6% success rate on hard-constraint tasks, outperforming state-of-the-art baselines. Together, these results show the effectiveness of MMORF as a foundational framework for exploring MAS for multi-objective retrosynthesis planning. Code and data are available at https://anonymous.4open.science/r/MMORF/.

Uncertainty as a Planning Signal: Multi-Turn Decision Making for Goal-Oriented Conversation

Goal-oriented conversational systems require making sequential decisions under uncertainty about the user's intent, where the algorithm must balance information acquisition and target commitment over multiple turns. Existing approaches address this challenge from different perspectives: structured methods enable multi-step planning but rely on predefined schemas, while LLM-based approaches support flexible interactions but lack long-horizon decision making, resulting in poor coordination between information acquisition and target commitment. To address this limitation, we formulate goal-oriented conversation as an uncertainty-aware sequential decision problem, where uncertainty serves as a guiding signal for multi-turn decision making. We propose a Conversation Uncertainty-aware Planning framework (CUP) that integrates language models with structured planning: a language model proposes feasible actions, and a planner evaluates their long-term impact on uncertainty reduction. Experiments on multiple conversational benchmarks show that CUP consistently improves success rates while requiring fewer interaction turns. Further analysis demonstrates that uncertainty-aware planning contributes to more efficient information acquisition and earlier confident commitment.

Understanding Task Vectors in In-Context Learning: Emergence, Functionality, and Limitations

Task vectors offer a compelling mechanism for accelerating inference in in-context learning (ICL) by distilling task-specific information into a single, reusable representation. Despite their empirical success, the underlying principles governing their emergence and functionality remain unclear. This work proposes the Linear Combination Conjecture, positing that task vectors act as single in-context demonstrations formed through linear combinations of the original ones. We provide both theoretical and empirical support for this conjecture. First, we show that task vectors naturally emerge in linear transformers trained on triplet-formatted prompts through loss landscape analysis. Next, we predict the failure of task vectors on representing high-rank mappings and confirm this on practical LLMs. Our findings are further validated through saliency analyses and parameter visualization, suggesting an enhancement of task vectors by injecting multiple ones into few-shot prompts. Together, our results advance the understanding of task vectors and shed light on the mechanisms underlying ICL in transformer-based models.

AutoSDT: Scaling Data-Driven Discovery Tasks Toward Open Co-Scientists

Despite long-standing efforts in accelerating scientific discovery with AI, building AI co-scientists remains challenging due to limited high-quality data for training and evaluation. To tackle this data scarcity issue, we present AutoSDT, an automatic pipeline that collects high-quality coding tasks in real-world data-driven discovery workflows. AutoSDT leverages the coding capabilities and parametric knowledge of LLMs to search for diverse sources, select ecologically valid tasks, and synthesize accurate task instructions and code solutions. Using our pipeline, we construct AutoSDT-5K, a dataset of 5,404 coding tasks for data-driven discovery that covers four scientific disciplines and 756 unique Python packages. To the best of our knowledge, AutoSDT-5K is the only automatically collected and the largest open dataset for data-driven scientific discovery. Expert feedback on a subset of 256 tasks shows the effectiveness of AutoSDT: 93% of the collected tasks are ecologically valid, and 92.2% of the synthesized programs are functionally correct. Trained on AutoSDT-5K, the Qwen2.5-Coder-Instruct LLM series, dubbed AutoSDT-Coder, show substantial improvement on two challenging data-driven discovery benchmarks, ScienceAgentBench and DiscoveryBench. Most notably, AutoSDT-Coder-32B reaches the same level of performance as GPT-4o on ScienceAgentBench with a success rate of 7.8%, doubling the performance of its base model. On DiscoveryBench, it lifts the hypothesis matching score to 8.1, bringing a 17.4% relative improvement and closing the gap between open-weight models and GPT-4o.

Large Language Models for Controllable Multi-property Multi-objective Molecule Optimization

In real-world drug design, molecule optimization requires selectively improving multiple molecular properties up to pharmaceutically relevant levels, while maintaining others that already meet such criteria. However, existing computational approaches and instruction-tuned LLMs fail to capture such nuanced property-specific objectives, limiting their practical applicability. To address this, we introduce C-MuMOInstruct, the first instruction-tuning dataset focused on multi-property optimization with explicit, property-specific objectives. Leveraging C-MuMOInstruct, we develop GeLLMO-Cs, a series of instruction-tuned LLMs that can perform targeted property-specific optimization. Our experiments across 5 in-distribution and 5 out-of-distribution tasks show that GeLLMO-Cs consistently outperform strong baselines, achieving up to 126% higher success rate. Notably, GeLLMO-Cs exhibit impressive 0-shot generalization to novel optimization tasks and unseen instructions. This offers a step toward a foundational LLM to support realistic, diverse optimizations with property-specific objectives. C-MuMOInstruct and code are accessible through https://github.com/ninglab/GeLLMO-C.

DiffER: Categorical Diffusion for Chemical Retrosynthesis

Methods for automatic chemical retrosynthesis have found recent success through the application of models traditionally built for natural language processing, primarily through transformer neural networks. These models have demonstrated significant ability to translate between the SMILES encodings of chemical products and reactants, but are constrained as a result of their autoregressive nature. We propose DiffER, an alternative template-free method for retrosynthesis prediction in the form of categorical diffusion, which allows the entire output SMILES sequence to be predicted in unison. We construct an ensemble of diffusion models which achieves state-of-the-art performance for top-1 accuracy and competitive performance for top-3, top-5, and top-10 accuracy among template-free methods. We prove that DiffER is a strong baseline for a new class of template-free model, capable of learning a variety of synthetic techniques used in laboratory settings and outperforming a variety of other template-free methods on top-k accuracy metrics. By constructing an ensemble of categorical diffusion models with a novel length prediction component with variance, our method is able to approximately sample from the posterior distribution of reactants, producing results with strong metrics of confidence and likelihood. Furthermore, our analyses demonstrate that accurate prediction of the SMILES sequence length is key to further boosting the performance of categorical diffusion models.

Analyzing Fine-Grained Alignment and Enhancing Vision Understanding in Multimodal Language Models

Achieving better alignment between vision embeddings and Large Language Models (LLMs) is crucial for enhancing the abilities of Multimodal LLMs (MLLMs), particularly for recent models that rely on powerful pretrained vision encoders and LLMs. A common approach to connect the pretrained vision encoder and LLM is through a projector applied after the vision encoder. However, the projector is often trained to enable the LLM to generate captions, and hence the mechanism by which LLMs understand each vision token remains unclear. In this work, we first investigate the role of the projector in compressing vision embeddings and aligning them with word embeddings. We show that the projector significantly compresses visual information, removing redundant details while preserving essential elements necessary for the LLM to understand visual content. We then examine patch-level alignment -- the alignment between each vision patch and its corresponding semantic words -- and propose a *multi-semantic alignment hypothesis*. Our analysis indicates that the projector trained by caption loss improves patch-level alignment but only to a limited extent, resulting in weak and coarse alignment. To address this issue, we propose *patch-aligned training* to efficiently enhance patch-level alignment. Our experiments show that patch-aligned training (1) achieves stronger compression capability and improved patch-level alignment, enabling the MLLM to generate higher-quality captions, (2) improves the MLLM's performance by 16% on referring expression grounding tasks, 4% on question-answering tasks, and 3% on modern instruction-following benchmarks when using the same supervised fine-tuning (SFT) setting. The proposed method can be easily extended to other multimodal models.