Bayesian Optimization is a widely used method for optimizing expensive black-box functions, relying on probabilistic surrogate models such as Gaussian Processes. The quality of the surrogate model is crucial for good optimization performance, especially in the few-shot setting where only a small number of batches of points can be evaluated. In this setting, the initialization plays a critical role in shaping the surrogate's predictive quality and guiding subsequent optimization. Despite this, practitioners typically rely on (quasi-)random designs to cover the input space. However, such approaches neglect two key factors: (a) space-filling designs may not be desirable to reduce predictive uncertainty, and (b) efficient hyperparameter learning during initialization is essential for high-quality prediction, which may conflict with space-filling designs. To address these limitations, we propose Hyperparameter-Informed Predictive Exploration (HIPE), a novel acquisition strategy that balances predictive uncertainty reduction with hyperparameter learning using information-theoretic principles. We derive a closed-form expression for HIPE in the Gaussian Process setting and demonstrate its effectiveness through extensive experiments in active learning and few-shot BO. Our results show that HIPE outperforms standard initialization strategies in terms of predictive accuracy, hyperparameter identification, and subsequent optimization performance, particularly in large-batch, few-shot settings relevant to many real-world Bayesian Optimization applications.

Low-Rank Adaptation (LoRA) offers a cost-effective solution for fine-tuning large language models (LLMs), but it often produces overconfident predictions in datascarce few-shot settings. To address this issue, several classical statistical learning approaches have been repurposed for scalable uncertainty-aware LoRA fine-tuning. However, these approaches neglect how input characteristics affect the predictive uncertainty estimates. To address this limitation, we propose Contextual Low-Rank Adaptation (C-LoRA) as a novel uncertainty-aware and parameter efficient finetuning approach, by developing new lightweight LoRA modules contextualized to each input data sample to dynamically adapt uncertainty estimates. Incorporating data-driven contexts into the parameter posteriors, C-LoRA mitigates overfitting, achieves well-calibrated uncertainties, and yields robust predictions.

Transformers have proven highly effective across various applications, especially in handling sequential data such as natural languages and time series. However, transformer models often lack clear interpretability, and the success of transformers has not been well understood in theory. In this paper, we study the capability and interpretability of transformers in learning a family of classic statistical models, namely random walks on circles. We theoretically demonstrate that, after training with gradient descent, a one-layer transformer model can achieve optimal accuracy in predicting random walks. Importantly, our analysis reveals that the trained model is interpretable: the trained softmax attention serves as a token selector, focusing on the direct parent state; subsequently, the value matrix executes a onestep probability transition to predict the location of the next state based on this parent state. We also show that certain edge cases not covered by our theory are indeed failure cases, demonstrating that our theoretical conditions are tight. By investigating these success and failure cases, it is revealed that gradient descent with small initialization may fail or struggle to converge to a good solution in certain simple tasks even beyond random walks. Experiments are conducted to support our theoretical findings.

The VC-dimension is a well-studied and fundamental complexity measure of a set system (or hypergraph) that is central to many areas of machine learning. We establish several new results on the complexity of computing the VC-dimension. In particular, given a hypergraph H = (V,E), we prove that the naive 2O(|V|)-time algorithm is asymptotically tight under the Exponential Time Hypothesis (ETH). We then prove that the problem admits a 1-additive fixed-parameter approximation algorithm when parameterized by the maximum degree of Hand a fixed-parameter algorithm when parameterized by its dimension, and that these are essentially the only such exploitable structural parameters.

World models have recently attracted growing interest in Multi-Agent Reinforcement Learning (MARL) due to their ability to improve sample efficiency for policy learning. However, accurately modeling environments in MARL is challenging due to the exponentially large joint action space and highly uncertain dynamics inherent in multi-agent systems. To address this, we reduce modeling complexity by shifting from jointly modeling the entire state-action transition dynamics to focusing on the state space alone at each timestep through sequential agent modeling. Specifically, our approach enables the model to progressively resolve uncertainty while capturing the structured dependencies among agents, providing a more accurate representation of how agents influence the state. Interestingly, this sequential revelation of agents' actions in a multi-agent system aligns with the reverse process in diffusion models--a class of powerful generative models known for their expressiveness and training stability compared to autoregressive or latent variable models. Leveraging this insight, we develop a flexible and robust world model for MARL using diffusion models. Our method, Diffusion-Inspired Multi-Agent world model (DIMA), achieves state-of-the-art performance across multiple multi-agent control benchmarks, significantly outperforming prior world models in terms of final return and sample efficiency, including MAMuJoCo and Bi-DexHands. DIMA establishes a new paradigm for constructing multi-agent world models, advancing the frontier of MARL research.

Training effective AI agents for multi-turn interactions requires high-quality data that captures realistic human-agent dynamics, yet such data is scarce and expensive to collect manually. We introduce APIGen-MT, a two-phase framework that generates verifiable and diverse multi-turn agent data. In the first phase, our agentic pipeline produces detailed task blueprints with ground-truth actions, leveraging a committee of LLM reviewers and iterative feedback loops. These blueprints are then transformed into complete interaction trajectories through simulated humanagent interplay. We train a family of models--the xLAM-2-fc-rseries with sizes ranging from 1B to 70B parameters. Our models outperform frontier models such as GPT-4o and Claude 3.5 on τ-bench and BFCL benchmarks, with the smaller models surpassing their larger counterparts, particularly in multi-turn settings, while maintaining superior consistency across multiple trials. Comprehensive experiments demonstrate that our verified blueprint-to-details approach yields highquality training data, enabling the development of more reliable, efficient, and capable agents. We open-source both the synthetic data collected and the trained xLAM-2-fc-rmodels to advance research in AI agents.

This work introduces a novel approach, Pairwise Epistemic Estimators (PairEpEsts), for epistemic uncertainty estimation in ensemble models for regression tasks using pairwise-distance estimators (PaiDEs). By utilizing the pairwise distances between model components, PaiDEs establish bounds on entropy. We leverage this capability to enhance the performance of Bayesian Active Learning by Disagreement (BALD). Notably, unlike sample-based Monte Carlo estimators, PairEpEsts can estimate epistemic uncertainty up to 100 times faster and demonstrate superior performance in higher dimensions. To validate our approach, we conducted a varied series of regression experiments on commonly used benchmarks: 1D sinusoidal data, Pendulum, Hopper, Ant, and Humanoid, demonstrating PairEpEsts' advantage over baselines in high-dimensional regression active learning.

Improving Large Language Model (LLM) agents for sequential decision-making tasks typically requires extensive task-specific knowledge engineering--custom prompts, curated examples, and specialized observation/action spaces. We investigate a different approach where agents automatically improve by learning from their own successful experiences without human intervention. Our method constructs and refines a database of self-generated trajectories that serve as in-context examples for future tasks.

We propose KNOTGYM, an interactive environment for complex, spatial reasoning and manipulation.

Marked Temporal Point Process (MTPP) has been well studied to model the event distribution in marked event streams, which can be used to predict the mark and arrival time of the next event. However, existing studies overlook that the distribution of event marks is highly imbalanced in many real-world applications, with some marks being frequent but others rare. The imbalance poses a significant challenge to the performance of the next event prediction, especially for events of rare marks. To address this issue, we propose a thresholding method, which learns thresholds to tune the mark probability normalized by the mark's prior probability to optimize mark prediction, rather than predicting the mark directly based on the mark probability as in existing studies. In conjunction with this method, we predict the mark first and then the time. In particular, we develop a novel neural MTPP model to support effective time sampling and estimation of mark probability without computationally expensive numerical improper integration. Extensive experiments on real-world datasets demonstrate the superior performance of our solution against various baselines for the next event mark and time prediction.