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Accelerating Materials Discovery: Learning a Universal Representation of Chemical Processes for Cross-Domain Property Prediction

arXiv.org Artificial Intelligence

Experimental validation of chemical processes is slow and costly, limiting exploration in materials discovery. Machine learning can prioritize promising candidates, but existing data in patents and literature is heterogeneous and difficult to use. We introduce a universal directed-tree process-graph representation that unifies unstructured text, molecular structures, and numeric measurements into a single machine-readable format. To learn from this structured data, we developed a multi-modal graph neural network with a property-conditioned attention mechanism. Trained on approximately 700,000 process graphs from nearly 9,000 diverse documents, our model learns semantically rich embeddings that generalize across domains. When fine-tuned on compact, domain-specific datasets, the pretrained model achieves strong performance, demonstrating that universal process representations learned at scale transfer effectively to specialized prediction tasks with minimal additional data.


Physics Enhanced Deep Surrogates for the Phonon Boltzmann Transport Equation

arXiv.org Artificial Intelligence

Designing materials with controlled heat flow at the nano-scale is central to advances in microelectronics, thermoelectrics, and energy-conversion technologies. At these scales, phonon transport follows the Boltzmann Transport Equation (BTE), which captures non-diffusive (ballistic) effects but is too costly to solve repeatedly in inverse-design loops. Existing surrogate approaches trade speed for accuracy: fast macroscopic solvers can overestimate conductivities by hundreds of percent, while recent data-driven operator learners often require thousands of high-fidelity simulations. This creates a need for a fast, data-efficient surrogate that remains reliable across ballistic and diffusive regimes. We introduce a Physics-Enhanced Deep Surrogate (PEDS) that combines a differentiable Fourier solver with a neural generator and couples it with uncertainty-driven active learning. The Fourier solver acts as a physical inductive bias, while the network learns geometry-dependent corrections and a mixing coefficient that interpolates between macroscopic and nano-scale behavior. PEDS reduces training-data requirements by up to 70% compared with purely data-driven baselines, achieves roughly 5% fractional error with only 300 high-fidelity BTE simulations, and enables efficient design of porous geometries spanning 12-85 W m$^{-1}$ K$^{-1}$ with average design errors of 4%. The learned mixing parameter recovers the ballistic-diffusive transition and improves out of distribution robustness. These results show that embedding simple, differentiable low-fidelity physics can dramatically increase surrogate data-efficiency and interpretability, making repeated PDE-constrained optimization practical for nano-scale thermal-materials design.


A Multi-objective Optimization Approach for Feature Selection in Gentelligent Systems

arXiv.org Artificial Intelligence

Abstract--The integration of advanced technologies, such as Artificial Intelligence (AI), into manufacturing processes is attracting significant attention, paving the way for the development of intelligent systems that enhance efficiency and automation. This paper uses the term "Gentelligent system" to refer to systems that incorporate inherent component information (akin to genes in bioinformatics--where manufacturing operations are likened to chromosomes in this study) and automated mechanisms. By implementing reliable fault detection methods, manufacturers can achieve several benefits, including improved product quality, increased yield, and reduced production costs. T o support these objectives, we propose a hybrid framework with a dominance-based multi-objective evolutionary algorithm. This mechanism enables simultaneous optimization of feature selection and classification performance by exploring Pareto-optimal solutions in a single run. This solution helps monitor various manufacturing operations, addressing a range of conflicting objectives that need to be minimized together . Manufacturers can leverage such predictive methods and better adapt to emerging trends. T o strengthen the validation of our model, we incorporate two real-world datasets from different industrial domains. The results on both datasets demonstrate the generalizability and effectiveness of our approach. ORE recently, manufacturing has embraced the Industrial Internet of Things (IIoT), where digital sensors, network technologies, and gentelligent components are integrated into manufacturing processes. A gentelligent component, as defined in the Collaborative Research Centre 653 project [1], refers to components that intrinsically store information. The focus of that work is on encoding and preserving data within physical parts throughout the product lifecycle. Inspired by this concept, we extend the notion into what we define as a "gentelligent system."


Video Models Start to Solve Chess, Maze, Sudoku, Mental Rotation, and Raven' Matrices

arXiv.org Artificial Intelligence

We show that video generation models could reason now. Testing on tasks such as chess, maze, Sudoku, mental rotation, and Raven's Matrices, leading models such as Sora-2 achieve sixty percent success rates. We establish a robust experimental paradigm centered on the "Task Pair" design. We build a code framework, with 39 models available already, that supports this paradigm and allows for easy scaling - users can add models and tasks efficiently. We show our automated evaluation strongly correlates with human judgment, and therefore this paradigm is highly scalable. We see an opportunity, given the availability of our paradigm, to do reinforcement learning for improving reasoning in video models. You could checkout all of our raw $\href{https://grow-ai-like-a-child.com/video-reason/}{results}$ and our $\href{https://github.com/hokindeng/VMEvalKit}{VMEvalKit}$ codebase.


The Universal Weight Subspace Hypothesis

arXiv.org Artificial Intelligence

We show that deep neural networks trained across diverse tasks exhibit remarkably similar low-dimensional parametric subspaces. We provide the first large-scale empirical evidence that demonstrates that neural networks systematically converge to shared spectral subspaces regardless of initialization, task, or domain. Through mode-wise spectral analysis of over 1100 models - including 500 Mistral-7B LoRAs, 500 Vision Transformers, and 50 LLaMA-8B models - we identify universal subspaces capturing majority variance in just a few principal directions. By applying spectral decomposition techniques to the weight matrices of various architectures trained on a wide range of tasks and datasets, we identify sparse, joint subspaces that are consistently exploited, within shared architectures across diverse tasks and datasets. Our findings offer new insights into the intrinsic organization of information within deep networks and raise important questions about the possibility of discovering these universal subspaces without the need for extensive data and computational resources. Furthermore, this inherent structure has significant implications for model reusability, multi-task learning, model merging, and the development of training and inference-efficient algorithms, potentially reducing the carbon footprint of large-scale neural models.


PPTArena: A Benchmark for Agentic PowerPoint Editing

arXiv.org Artificial Intelligence

W e introduce PPTArena, a benchmark for PowerPoint editing that measures reliable modifications to real slides under natural-language instructions. In contrast to image-PDF renderings or text-to-slide generation, PPTArena focuses on in-place editing across 100 decks, 2,125 slides, and over 800 targeted edits covering text, charts, tables, animations, and master-level styles. Each case includes a ground-truth deck, a fully specified target outcome, and a dual VLM-as-judge pipeline that separately scores instruction following and visual quality using both structural diffs and slide images. Building on this setting, we propose PPTPilot, a structure-aware slide-editing agent that plans semantic edit sequences, routes between high-level programmatic tools and deterministic XML operations for precise control, and verifies outputs through an iterative plan-edit-check loop against task-specific constraints. In our experiments, PPTPilot outperforms strong proprietary agents and frontier VLM systems by over 10 percentage points on compound, layout-sensitive, and cross-slide edits, with particularly large gains in visual fidelity and deck-wide consistency. Despite these improvements, existing agents still underperform on long-horizon, document-scale tasks in PPTArena, highlighting the remaining challenges in reliable PPT editing.


Much Ado About Noising: Dispelling the Myths of Generative Robotic Control

arXiv.org Artificial Intelligence

Long-horizon, dexterous manipulation tasks such as furniture assembly, food preparation, and manufacturing have been a holy grail in robotics. Recent large robot action models (T eam et al., 2025; Black et al., 2024; Kim et al., 2024) have made substantial breakthroughs towards these goals by imitating expert demonstrations of diverse qualities. We provide a more comprehensive review of related work in Section 6, but highlight here a key trend: while supervised learning from demonstration, also known as behavior cloning (BC), has been applied across domains for decades (Pomerleau, 1988), its recent success in robotic manipulation has coincided with the adoption of what we term generative control policies (GCPs): robotic control policies that use generative modeling architectures, such as diffusion models, flow models, and autoregressive transformers, as parameterizations of the mapping from observation to action. Given the seemingly transformative nature of GCPs for robot learning, there has been much speculation about the origin of their superior performance relative to policies trained with a regression loss, henceforth regression control policies (RCPs). GCPs, by modeling conditional distributions over actions, are uniquely suited to the multi-task pretraining paradigm popular in today's large robotic models.


Unsupervised decoding of encoded reasoning using language model interpretability

arXiv.org Artificial Intelligence

As large language models become increasingly capable, there is growing concern that they may develop reasoning processes that are encoded or hidden from human oversight. To investigate whether current interpretability techniques can penetrate such encoded reasoning, we construct a controlled testbed by fine-tuning a reasoning model (DeepSeek-R1-Distill-Llama-70B) to perform chain-of-thought reasoning in ROT-13 encryption while maintaining intelligible English outputs. We evaluate mechanistic interpretability methods--in particular, logit lens analysis--on their ability to decode the model's hidden reasoning process using only internal activations. We show that logit lens can effectively translate encoded reasoning, with accuracy peaking in intermediate-to-late layers. Finally, we develop a fully unsupervised decoding pipeline that combines logit lens with automated paraphrasing, achieving substantial accuracy in reconstructing complete reasoning transcripts from internal model representations. These findings suggest that current mechanistic interpretability techniques may be more robust to simple forms of encoded reasoning than previously understood. Our work provides an initial framework for evaluating interpretability methods against models that reason in non-human-readable formats, contributing to the broader challenge of maintaining oversight over increasingly capable AI systems.


Does the Model Say What the Data Says? A Simple Heuristic for Model Data Alignment

arXiv.org Artificial Intelligence

In this work, we propose a simple and computationally efficient framework for evaluating whether machine learning models align with the structure of the data they learn from; that is, whether the model says what the data says. Unlike existing interpretability methods that focus exclusively on explaining model behavior, our approach establishes a baseline derived directly from the data itself. Drawing inspiration from Rubin's Potential Outcomes Framework, we quantify how strongly each feature separates the two outcome groups in a binary classification task, moving beyond traditional descriptive statistics to estimate each feature's effect on the outcome. By comparing these data-derived feature rankings with model-based explanations, we provide practitioners with an interpretable and model-agnostic method for assessing model-data alignment.


HPC-Driven Modeling with ML-Based Surrogates for Magnon-Photon Dynamics in Hybrid Quantum Systems

arXiv.org Artificial Intelligence

Simulating hybrid magnonic quantum systems remains a challenge due to the large disparity between the timescales of the two systems. We present a massively parallel GPU-based simulation framework that enables fully coupled, large-scale modeling of on-chip magnon-photon circuits. T o accelerate design workflows, we develop a physics-informed machine learning surrogate trained on the simulation data, reducing computational cost while maintaining accuracy. This combined approach reveals real-time energy exchange dynamics and reproduces key phenomena such as anti-crossing behavior and the suppression of ferromagnetic resonance under strong electromagnetic fields. By addressing the multiscale and multiphysics challenges in magnon-photon modeling, our framework enables scalable simulation and rapid prototyping of next-generation quantum and spintronic devices. 1 Introduction Hybrid quantum systems, which combine distinct physical platforms, are a promising route toward advanced quantum technologies, as they harness strong interactions that may not be readily achievable in a single platform [1, 2]. These systems take many forms, coupling any two (or more) quantum platforms -- for example, superconducting qubits [3, 4], microwave resonators [5], single spins [6], spin ensembles [4, 7-9], or mechanical resonators [10-12] -- to harness strong interactions. These heterogeneous systems leverage complementary advantages of each component, but their rich multi-physics interactions pose formidable modeling challenges. A prominent example is cavity magnonics, where collective spin excitations (magnons) couple with microwave photons in a resonant cavity to form hybrid magnon-polariton modes when tuned into resonance [13-15]. These states are essential for quantum operations such as mode swapping [16, 17], quantum state storage [4, 18, 19], and dynamic control of energy exchange [19, 20]. The hallmark experimental signature of strong magnon-photon coupling is a pronounced avoided crossing (mode splitting) in the frequency spectrum, in agreement with theoretical predictions [21] and observed in many 3D [13, 22] and on-chip 2D [7, 8, 23] cavity based systems.