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Apr 21

Automated Extraction of Material Properties using LLM-based AI Agents

The rapid discovery of materials is constrained by the lack of large, machine-readable datasets that couple performance metrics with structural context. Existing databases are either small, manually curated, or biased toward first principles results, leaving experimental literature underexploited. We present an agentic, large language model (LLM)-driven workflow that autonomously extracts thermoelectric and structural-properties from about 10,000 full-text scientific articles. The pipeline integrates dynamic token allocation, zeroshot multi-agent extraction, and conditional table parsing to balance accuracy against computational cost. Benchmarking on 50 curated papers shows that GPT-4.1 achieves the highest accuracy (F1 = 0.91 for thermoelectric properties and 0.82 for structural fields), while GPT-4.1 Mini delivers nearly comparable performance (F1 = 0.89 and 0.81) at a fraction of the cost, enabling practical large scale deployment. Applying this workflow, we curated 27,822 temperature resolved property records with normalized units, spanning figure of merit (ZT), Seebeck coefficient, conductivity, resistivity, power factor, and thermal conductivity, together with structural attributes such as crystal class, space group, and doping strategy. Dataset analysis reproduces known thermoelectric trends, such as the superior performance of alloys over oxides and the advantage of p-type doping, while also surfacing broader structure-property correlations. To facilitate community access, we release an interactive web explorer with semantic filters, numeric queries, and CSV export. This study delivers the largest LLM-curated thermoelectric dataset to date, provides a reproducible and cost-profiled extraction pipeline, and establishes a foundation for scalable, data-driven materials discovery beyond thermoelectrics.

  • 2 authors
·
Sep 23, 2025

Towards energy-insensitive and robust neutron/gamma classification: A learning-based frequency-domain parametric approach

Neutron/gamma discrimination has been intensively researched in recent years, due to its unique scientific value and widespread applications. With the advancement of detection materials and algorithms, nowadays we can achieve fairly good discrimination. However, further improvements rely on better utilization of detector raw signals, especially energy-independent pulse characteristics. We begin by discussing why figure-of-merit (FoM) is not a comprehensive criterion for high-precision neutron/gamma discriminators, and proposing a new evaluation method based on adversarial sampling. Inspired by frequency-domain analysis in existing literature, parametric linear/nonlinear models with minimum complexity are created, upon the discrete spectrum, with tunable parameters just as neural networks. We train the models on an open-source neutron/gamma dataset (CLYC crystals with silicon photomultipliers) preprocessed by charge normalization to discover and exploit energy-independent features. The performance is evaluated on different sampling rates and noise levels, in comparison with the frequency classification index and conventional methods. The frequency-domain parametric models show higher accuracy and better adaptability to variations of data integrity than other discriminators. The proposed method is also promising for online inference on economical hardware and portable devices.

  • 4 authors
·
May 26, 2025

CHEEM: Continual Learning by Reuse, New, Adapt and Skip -- A Hierarchical Exploration-Exploitation Approach

To effectively manage the complexities of real-world dynamic environments, continual learning must incrementally acquire, update, and accumulate knowledge from a stream of tasks of different nature without suffering from catastrophic forgetting of prior knowledge. While this capability is innate to human cognition, it remains a significant challenge for modern deep learning systems. At the heart of this challenge lies the stability-plasticity dilemma: the need to balance leveraging prior knowledge, integrating novel information, and allocating model capacity adaptively based on task complexity and synergy. In this paper, we propose a novel exemplar-free class-incremental continual learning (ExfCCL) framework that addresses these issues through a Hierarchical Exploration-Exploitation (HEE) approach. The core of our method is a HEE-guided efficient neural architecture search (HEE-NAS) that enables a learning-to-adapt backbone via four primitive operations - reuse, new, adapt, and skip - thereby serving as an internal memory that dynamically updates selected components across streaming tasks. To address the task ID inference problem in ExfCCL, we exploit an external memory of task centroids proposed in the prior art. We term our method CHEEM (Continual Hierarchical-Exploration-Exploitation Memory). CHEEM is evaluated on the challenging MTIL and VDD benchmarks using both Tiny and Base Vision Transformers and a proposed holistic Figure-of-Merit (FoM) metric. It significantly outperforms state-of-the-art prompting-based continual learning methods, closely approaching full fine-tuning upper bounds. Furthermore, it learns adaptive model structures tailored to individual tasks in a semantically meaningful way. Our code is available at https://github.com/savadikarc/cheem .

  • 3 authors
·
Mar 14, 2023

Generative Inverse Design of Metamaterials with Functional Responses by Interpretable Learning

Metamaterials with functional responses can exhibit varying properties under different conditions (e.g., wave-based responses or deformation-induced property variation). This work addresses the rapid inverse design of such metamaterials to meet target qualitative functional behaviors, a challenge due to its intractability and non-unique solutions. Unlike data-intensive and non-interpretable deep-learning-based methods, we propose the Random-forest-based Interpretable Generative Inverse Design (RIGID), a single-shot inverse design method for fast generation of metamaterial designs with on-demand functional behaviors. RIGID leverages the interpretability of a random forest-based "designrightarrowresponse" forward model, eliminating the need for a more complex "responserightarrowdesign" inverse model. Based on the likelihood of target satisfaction derived from the trained random forest, one can sample a desired number of design solutions using Markov chain Monte Carlo methods. We validate RIGID on acoustic and optical metamaterial design problems, each with fewer than 250 training samples. Compared to the genetic algorithm-based design generation approach, RIGID generates satisfactory solutions that cover a broader range of the design space, allowing for better consideration of additional figures of merit beyond target satisfaction. This work offers a new perspective on solving on-demand inverse design problems, showcasing the potential for incorporating interpretable machine learning into generative design under small data constraints.

  • 5 authors
·
Dec 7, 2023

Entanglement Purification in Quantum Networks: Guaranteed Improvement and Optimal Time

While the concept of entanglement purification protocols (EPPs) is straightforward, the integration of EPPs in network architectures requires careful performance evaluations and optimizations that take into account realistic conditions and imperfections, especially probabilistic entanglement generation and quantum memory decoherence. It is important to understand what is guaranteed to be improved from successful EPP with arbitrary non-identical input, which determines whether we want to perform the EPP at all. When successful EPP can offer improvement, the time to perform the EPP should also be optimized to maximize the improvement. In this work, we study the guaranteed improvement and optimal time for the CNOT-based recurrence EPP, previously shown to be optimal in various scenarios. We firstly prove guaranteed improvement for multiple figures of merit, including fidelity and several entanglement measures when compared to practical baselines as functions of input states. However, it is noteworthy that the guaranteed improvement we prove does not imply the universality of the EPP as introduced in arXiv:2407.21760. Then we prove robust, parameter-independent optimal time for typical error models and figures of merit. We further explore memory decoherence described by continuous-time Pauli channels, and demonstrate the phenomenon of optimal time transition when the memory decoherence error pattern changes. Our work deepens the understanding of EPP performance in realistic scenarios and offers insights into optimizing quantum networks that integrate EPPs.

  • 5 authors
·
May 4, 2025

Bounds on Agreement between Subjective and Objective Measurements

Objective estimators of multimedia quality are often judged by comparing estimates with subjective "truth data," most often via Pearson correlation coefficient (PCC) or mean-squared error (MSE). But subjective test results contain noise, so striving for a PCC of 1.0 or an MSE of 0.0 is neither realistic nor repeatable. Numerous efforts have been made to acknowledge and appropriately accommodate subjective test noise in objective-subjective comparisons, typically resulting in new analysis frameworks and figures-of-merit. We take a different approach. By making only basic assumptions, we derive bounds on PCC and MSE that can be expected for a subjective test. Consistent with intuition, these bounds are functions of subjective vote variance. When a subjective test includes vote variance information, the calculation of the bounds is easy, and in this case we say the resulting bounds are "fully data-driven." We provide two options for calculating bounds in cases where vote variance information is not available. One option is to use vote variance information from other subjective tests that do provide such information, and the second option is to use a model for subjective votes. Thus we introduce a binomial-based model for subjective votes (BinoVotes) that naturally leads to a mean opinion score (MOS) model, named BinoMOS, with multiple unique desirable properties. BinoMOS reproduces the discrete nature of MOS values and its dependence on the number of votes per file. This modeling provides vote variance information required by the PCC and MSE bounds and we compare this modeling with data from 18 subjective tests. The modeling yields PCC and MSE bounds that agree very well with those found from the data directly. These results allow one to set expectations for the PCC and MSE that might be achieved for any subjective test, even those where vote variance information is not available.

  • 2 authors
·
Mar 13

CraftsMan: High-fidelity Mesh Generation with 3D Native Generation and Interactive Geometry Refiner

We present a novel generative 3D modeling system, coined CraftsMan, which can generate high-fidelity 3D geometries with highly varied shapes, regular mesh topologies, and detailed surfaces, and, notably, allows for refining the geometry in an interactive manner. Despite the significant advancements in 3D generation, existing methods still struggle with lengthy optimization processes, irregular mesh topologies, noisy surfaces, and difficulties in accommodating user edits, consequently impeding their widespread adoption and implementation in 3D modeling software. Our work is inspired by the craftsman, who usually roughs out the holistic figure of the work first and elaborates the surface details subsequently. Specifically, we employ a 3D native diffusion model, which operates on latent space learned from latent set-based 3D representations, to generate coarse geometries with regular mesh topology in seconds. In particular, this process takes as input a text prompt or a reference image and leverages a powerful multi-view (MV) diffusion model to generate multiple views of the coarse geometry, which are fed into our MV-conditioned 3D diffusion model for generating the 3D geometry, significantly improving robustness and generalizability. Following that, a normal-based geometry refiner is used to significantly enhance the surface details. This refinement can be performed automatically, or interactively with user-supplied edits. Extensive experiments demonstrate that our method achieves high efficacy in producing superior-quality 3D assets compared to existing methods. HomePage: https://craftsman3d.github.io/, Code: https://github.com/wyysf-98/CraftsMan

  • 7 authors
·
May 23, 2024 2

Learning Long-Range Action Representation by Two-Stream Mamba Pyramid Network for Figure Skating Assessment

Technical Element Score (TES) and Program Component Score (PCS) evaluations in figure skating demand precise assessment of athletic actions and artistic interpretation, respectively. Existing methods face three major challenges. Firstly, video and audio cues are regarded as common features for both TES and PCS predictions in previous works without considering the prior evaluation criterion of figure skating. Secondly, action elements in competitions are separated in time, TES should be derived from each element's score, but existing methods try to give an overall TES prediction without evaluating each action element. Thirdly, lengthy competition videos make it difficult and inefficient to handle long-range contexts. To address these challenges, we propose a two-stream Mamba pyramid network that aligns with actual judging criteria to predict TES and PCS by separating visual-feature based TES evaluation stream from audio-visual-feature based PCS evaluation stream. In the PCS evaluation stream, we introduce a multi-level fusion mechanism to guarantee that video-based features remain unaffected when assessing TES, and enhance PCS estimation by fusing visual and auditory cues across each contextual level of the pyramid. In the TES evaluation stream, the multi-scale Mamba pyramid and TES head we proposed effectively address the challenges of localizing and evaluating action elements with various temporal scales and give score predictions. With Mamba's superior ability to capture long-range dependencies and its linear computational complexity, our method is ideal for handling lengthy figure skating videos. Comprehensive experimentation demonstrates that our framework attains state-of-the-art performance on the FineFS benchmark. Our source code is available at https://github.com/ycwfs/Figure-Skating-Action-Quality-Assessment.

  • 3 authors
·
Aug 22, 2025