Multiscale simulations are indispensable for connecting microstructural features to the macroscopic behavior of polycrystalline materials, but their high computational demands limit their practicality. Deep material networks (DMNs) have been proposed as efficient surrogate models, yet they fall short of capturing texture evolution. To address this limitation, we propose the orientation-aware interaction-based deep material network (ODMN), which incorporates an orientation-aware mechanism and an interaction mechanism grounded in the Hill-Mandel principle. The orientation-aware mechanism learns the crystallographic textures, while the interaction mechanism captures stress-equilibrium directions among representative volume element (RVE) subregions, offering insight into internal microstructural mechanics. Notably, ODMN requires only linear elastic data for training yet generalizes effectively to complex nonlinear and anisotropic responses. Our results show that ODMN accurately predicts both mechanical responses and texture evolution under complex plastic deformation, thus expanding the applicability of DMNs to polycrystalline materials. By balancing computational efficiency with predictive fidelity, ODMN provides a robust framework for multiscale simulations of polycrystalline materials.

We extend Euclidean score-based diffusion processes to generative modeling on Lie groups. Through the formalism of Generalized Score Matching, our approach yields a Langevin dynamics which decomposes as a direct sum of Lie algebra representations, enabling generative processes on Lie groups while operating in Euclidean space. Unlike equivariant models, which restrict the space of learnable functions by quotienting out group orbits, our method can model any target distribution on any (non-Abelian) Lie group. Standard score matching emerges as a special case of our framework when the Lie group is the translation group. We prove that our generalized generative processes arise as solutions to a new class of paired stochastic differential equations (SDEs), introduced here for the first time. We validate our approach through experiments on diverse data types, demonstrating its effectiveness in real-world applications such as SO(3)-guided molecular conformer generation and modeling ligand-specific global SE(3) transformations for molecular docking, showing improvement in comparison to Riemannian diffusion on the group itself. We show that an appropriate choice of Lie group enhances learning efficiency by reducing the effective dimensionality of the trajectory space and enables the modeling of transitions between complex data distributions. Additionally, we demonstrate the universality of our approach by deriving how it extends to flow matching.

This paper introduces a novel agent-based approach for enhancing existing portfolio strategies using Proximal Policy Optimization (PPO). Rather than focusing solely on traditional portfolio construction, our approach aims to improve an already high-performing strategy through dynamic rebalancing driven by PPO and Oracle agents. Our target is to enhance the traditional 60/40 benchmark (60% stocks, 40% bonds) by employing the Regret-based Sharpe reward function. To address the impact of transaction fee frictions and prevent signal loss, we develop a transaction cost scheduler. We introduce a future-looking reward function and employ synthetic data training through a circular block bootstrap method to facilitate the learning of generalizable allocation strategies. We focus on two key evaluation measures: return and maximum drawdown. Given the high stochasticity of financial markets, we train 20 independent agents each period and evaluate their average performance against the benchmark. Our method not only enhances the performance of the existing portfolio strategy through strategic rebalancing but also demonstrates strong results compared to other baselines.

Robot learning requires a considerable amount of high-quality data to realize the promise of generalization. However, large data sets are costly to collect in the real world. Physics simulators can cheaply generate vast data sets with broad coverage over states, actions, and environments. However, physics engines are fundamentally misspecified approximations to reality. This makes direct zero-shot transfer from simulation to reality challenging, especially in tasks where precise and force-sensitive manipulation is necessary. Thus, fine-tuning these policies with small real-world data sets is an appealing pathway for scaling robot learning. However, current reinforcement learning fine-tuning frameworks leverage general, unstructured exploration strategies which are too inefficient to make real-world adaptation practical. This paper introduces the Simulation-Guided Fine-tuning (SGFT) framework, which demonstrates how to extract structural priors from physics simulators to substantially accelerate real-world adaptation. Specifically, our approach uses a value function learned in simulation to guide real-world exploration. We demonstrate this approach across five real-world dexterous manipulation tasks where zero-shot sim-to-real transfer fails. We further demonstrate our framework substantially outperforms baseline fine-tuning methods, requiring up to an order of magnitude fewer real-world samples and succeeding at difficult tasks where prior approaches fail entirely. Last but not least, we provide theoretical justification for this new paradigm which underpins how SGFT can rapidly learn high-performance policies in the face of large sim-to-real dynamics gaps. Project webpage: https://weirdlabuw.github.io/sgft/{weirdlabuw.github.io/sgft}

Predicting properties of crystals from their structures is a fundamental yet challenging task in materials science. Unlike molecules, crystal structures exhibit infinite periodic arrangements of atoms, requiring methods capable of capturing both local and global information effectively. However, most current works fall short of capturing long-range interactions within periodic structures. To address this limitation, we leverage reciprocal space to efficiently encode long-range interactions with learnable filters within Fourier transforms. We introduce Reciprocal Geometry Network (ReGNet), a novel architecture that integrates geometric GNNs and reciprocal blocks to model short-range and long-range interactions, respectively. Additionally, we introduce ReGNet-MT, a multi-task extension that employs mixture of experts (MoE) for multi-property prediction. Experimental results on the JARVIS and Materials Project benchmarks demonstrate that ReGNet achieves significant performance improvements. Moreover, ReGNet-MT attains state-of-the-art results on two bandgap properties due to positive transfer, while maintaining high computational efficiency. These findings highlight the potential of our model as a scalable and accurate solution for crystal property prediction. The code will be released upon paper acceptance.

Software testing ensures the quality and reliability of software products, but manual test case creation is labor-intensive. With the rise of large language models (LLMs), there is growing interest in unit test creation with LLMs. However, effective assessment of LLM-generated test cases is limited by the lack of standardized benchmarks that comprehensively cover diverse programming scenarios. To address the assessment of LLM's test case generation ability and lacking dataset for evaluation, we propose the Generated Benchmark from Control-Flow Structure and Variable Usage Composition (GBCV) approach, which systematically generates programs used for evaluating LLMs' test generation capabilities. By leveraging basic control-flow structures and variable usage, GBCV provides a flexible framework to create a spectrum of programs ranging from simple to complex. Because GPT-4o and GPT-3-Turbo are publicly accessible models, to present real-world regular user's use case, we use GBCV to assess LLM performance on them. Our findings indicate that GPT-4o performs better on complex program structures, while all models effectively detect boundary values in simple conditions but face challenges with arithmetic computations. This study highlights the strengths and limitations of LLMs in test generation, provides a benchmark framework, and suggests directions for future improvement.

This technology has important applications in many challenges of the industry such as content moderation, tracing AI-generated content, and monitoring the usage of AI models. The contributions of this thesis include the development of new watermarking techniques for images, audio, and text. We first introduce methods for active moderation of images on social platforms. We then develop specific techniques for AI-generated content. We specifically demonstrate methods to adapt latent generative models to embed watermarks in all generated content, identify watermarked sections in speech, and improve watermarking in large language models with tests that ensure low false positive rates. Furthermore, we explore the use of digital watermarking to detect model misuse, including the detection of watermarks in language models fine-tuned on watermarked text, and introduce training-free watermarks for the weights of large transformers. Through these contributions, the thesis provides effective solutions for the challenges posed by the increasing use of generative AI models and the need for model monitoring and content moderation. It finally examines the challenges and limitations of watermarking techniques and discuss potential future directions for research in this area.

Despite their remarkable capabilities, large language models often struggle with tasks requiring complex reasoning and planning. While existing approaches like Chain-of-Thought prompting and tree search techniques show promise, they are limited by their reliance on predefined heuristics and computationally expensive exploration strategies. We propose Policy-Guided Tree Search (PGTS), a framework that combines reinforcement learning with structured tree exploration to efficiently navigate reasoning paths. Our key innovation is a learned policy that dynamically decides between expanding, branching, backtracking, or terminating exploration, eliminating the need for manual heuristics or exhaustive search. Experiments across mathematical reasoning, logical deduction, and planning benchmarks demonstrate that PGTS achieves superior reasoning performance while significantly reducing computational costs compared to existing methods. These results establish PGTS as a scalable and effective solution for tackling complex reasoning tasks with LLMs.

Low-rank adaptation (LoRA) has become a prevalent method for adapting pre-trained large language models to downstream tasks. However, the simple low-rank decomposition form may constrain the hypothesis space. To address this limitation, we introduce Location-aware Cosine Adaptation (LoCA), a novel frequency-domain parameter-efficient fine-tuning method based on inverse Discrete Cosine Transform (iDCT) with selective locations of learnable components. We begin with a comprehensive theoretical comparison between frequency-domain and low-rank decompositions for fine-tuning pre-trained large models. Our analysis reveals that frequency-domain approximation with carefully selected frequency components can surpass the expressivity of traditional low-rank-based methods. Furthermore, we demonstrate that iDCT offers a more efficient implementation compared to inverse Discrete Fourier Transform (iDFT), allowing for better selection and tuning of frequency components while maintaining equivalent expressivity to the optimal iDFT-based adaptation. By employing finite-difference approximation to estimate gradients for discrete locations of learnable coefficients on the DCT spectrum, LoCA dynamically selects the most informative frequency components during training. Experiments on diverse language and vision fine-tuning tasks demonstrate that LoCA offers enhanced parameter efficiency while maintains computational feasibility comparable to low-rank-based methods.

Magnetotelluric (MT) forward modeling is fundamental for improving the accuracy and efficiency of MT inversion. Neural operators (NOs) have been effectively used for rapid MT forward modeling, demonstrating their promising performance in solving the MT forward modeling-related partial differential equations (PDEs). Particularly, they can obtain the electromagnetic field at arbitrary locations and frequencies. In these NOs, the projection layers have been dominated by multi-layer perceptrons (MLPs), which may potentially reduce the accuracy of solution due to they usually suffer from the disadvantages of MLPs, such as lack of interpretability, overfitting, and so on. Therefore, to improve the accuracy of MT forward modeling with NOs and explore the potential alternatives to MLPs, we propose a novel neural operator by extending the Fourier neural operator (FNO) with Kolmogorov-Arnold network (EFKAN). Within the EFKAN framework, the FNO serves as the branch network to calculate the apparent resistivity and phase from the resistivity model in the frequency domain. Meanwhile, the KAN acts as the trunk network to project the resistivity and phase, determined by the FNO, to the desired locations and frequencies. Experimental results demonstrate that the proposed method not only achieves higher accuracy in obtaining apparent resistivity and phase compared to the NO equipped with MLPs at the desired frequencies and locations but also outperforms traditional numerical methods in terms of computational speed.