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Oct 20

Hierarchical universal open structure dataset for atomistic modeling

Atomic-scale simulations have been transformed by machine-learning models that predict the properties of atomistic structures with the accuracy of quantum calculations, but at a small fraction of the cost. These models have increased dramatically in generality, thanks to the availability of synthetic datasets of ever-increasing size and scope. The proliferation of datasets, with properties often computed using different levels of electronic-structure approximation, is problematic, as there is often overlap between different datasets, and strong correlations between structures obtained with short molecular dynamics trajectories or geometry optimization. To address these problems, we introduce a protocol to stratify a dataset into a hierarchy of nested subsets, subsampling from the coarsest to the finest resolution based on an "ecumetric" built to reflect the latent space representation of several popular universal machine-learning interatomic potentials. We then use this approach to combine most of the open structural datasets currently available, consolidating them into MAD-COSMO, a well-organized collection of almost 1.7 billion structures, whose 2^{24} most diverse members form the MAD-CORE stratified coreset, which can be easily used for all sorts of tasks, from exploratory experiments to the training of foundation models at scale. We envision that this collection will guide and help coordinate future efforts, focusing them on the most relevant and/or undersampled regions of chemical and structural space, and that it will be further extended to incorporate the outcomes of the collective work of this community.

  • 4 authors
·
Oct 14

Encouraging Divergent Thinking in Large Language Models through Multi-Agent Debate

Modern large language models (LLMs) like ChatGPT have shown remarkable performance on general language tasks but still struggle on complex reasoning tasks, which drives the research on cognitive behaviors of LLMs to explore human-like problem-solving strategies. Along this direction, one representative strategy is self-reflection, which asks an LLM to refine the solution with the feedback generated by itself iteratively. However, our study shows that such reflection-style methods suffer from the Degeneration-of-Thought (DoT) problem: once the LLM has established confidence in its solutions, it is unable to generate novel thoughts later through reflection even if its initial stance is incorrect. To address the DoT problem, we propose a Multi-Agent Debate (MAD) framework, in which multiple agents express their arguments in the state of "tit for tat" and a judge manages the debate process to obtain a final solution. Clearly, our MAD framework encourages divergent thinking in LLMs which would be helpful for tasks that require deep levels of contemplation. Experiment results on two challenging datasets, commonsense machine translation and counter-intuitive arithmetic reasoning, demonstrate the effectiveness of our MAD framework. Extensive analyses suggest that the adaptive break of debate and the modest level of "tit for tat" state are required for MAD to obtain good performance. Moreover, we find that LLMs might not be a fair judge if different LLMs are used for agents. Codes: https://github.com/Skytliang/Multi-Agents-Debate

  • 9 authors
·
May 30, 2023

MultiADS: Defect-aware Supervision for Multi-type Anomaly Detection and Segmentation in Zero-Shot Learning

Precise optical inspection in industrial applications is crucial for minimizing scrap rates and reducing the associated costs. Besides merely detecting if a product is anomalous or not, it is crucial to know the distinct type of defect, such as a bent, cut, or scratch. The ability to recognize the "exact" defect type enables automated treatments of the anomalies in modern production lines. Current methods are limited to solely detecting whether a product is defective or not without providing any insights on the defect type, nevertheless detecting and identifying multiple defects. We propose MultiADS, a zero-shot learning approach, able to perform Multi-type Anomaly Detection and Segmentation. The architecture of MultiADS comprises CLIP and extra linear layers to align the visual- and textual representation in a joint feature space. To the best of our knowledge, our proposal, is the first approach to perform a multi-type anomaly segmentation task in zero-shot learning. Contrary to the other baselines, our approach i) generates specific anomaly masks for each distinct defect type, ii) learns to distinguish defect types, and iii) simultaneously identifies multiple defect types present in an anomalous product. Additionally, our approach outperforms zero/few-shot learning SoTA methods on image-level and pixel-level anomaly detection and segmentation tasks on five commonly used datasets: MVTec-AD, Visa, MPDD, MAD and Real-IAD.

  • 6 authors
·
Apr 9, 2025