Add to Chrome
Add to Firefox
Add to EdgeKinetics of orbital ordering in cooperative Jahn-Teller models: Machine-learning enabled large-scale simulations
May 23, 2024
We present a scalable machine learning (ML) force-field model for the adiabatic dynamics of cooperative Jahn-Teller (JT) systems. Large scale dynamical simulations of the JT model also shed light on the orbital ordering dynamics in colossal magnetoresistance manganites. The JT effect in these materials describes the distortion of local oxygen octahedra driven by a coupling to the orbital degrees of freedom of $e_g$ electrons. An effective electron-mediated interaction between the local JT modes leads to a structural transition and the emergence of long-range orbital order at low temperatures. Assuming the principle of locality, a deep-learning neural-network model is developed to accurately and efficiently predict the electron-induced forces that drive the dynamical evolution of JT phonons. A group-theoretical method is utilized to develop a descriptor that incorporates the combined orbital and lattice symmetry into the ML model. Large-scale Langevin dynamics simulations, enabled by the ML force-field models, are performed to investigate the coarsening dynamics of the composite JT distortion and orbital order after a thermal quench. The late-stage coarsening of orbital domains exhibits pronounced freezing behaviors which are likely related to the unusual morphology of the domain structures. Our work highlights a promising avenue for multi-scale dynamical modeling of correlated electron systems.
When AI Eats Itself: On the Caveats of Data Pollution in the Era of Generative AI
May 15, 2024Generative artificial intelligence (AI) technologies and large models are producing realistic outputs across various domains, such as images, text, speech, and music. Creating these advanced generative models requires significant resources, particularly large and high-quality datasets. To minimize training expenses, many algorithm developers use data created by the models themselves as a cost-effective training solution. However, not all synthetic data effectively improve model performance, necessitating a strategic balance in the use of real versus synthetic data to optimize outcomes. Currently, the previously well-controlled integration of real and synthetic data is becoming uncontrollable. The widespread and unregulated dissemination of synthetic data online leads to the contamination of datasets traditionally compiled through web scraping, now mixed with unlabeled synthetic data. This trend portends a future where generative AI systems may increasingly rely blindly on consuming self-generated data, raising concerns about model performance and ethical issues. What will happen if generative AI continuously consumes itself without discernment? What measures can we take to mitigate the potential adverse effects? There is a significant gap in the scientific literature regarding the impact of synthetic data use in generative AI, particularly in terms of the fusion of multimodal information. To address this research gap, this review investigates the consequences of integrating synthetic data blindly on training generative AI on both image and text modalities and explores strategies to mitigate these effects. The goal is to offer a comprehensive view of synthetic data's role, advocating for a balanced approach to its use and exploring practices that promote the sustainable development of generative AI technologies in the era of large models.
Offset Unlearning for Large Language Models
Apr 17, 2024Despite the strong capabilities of Large Language Models (LLMs) to acquire knowledge from their training corpora, the memorization of sensitive information in the corpora such as copyrighted, harmful, and private content has led to ethical and legal concerns. In response to these challenges, unlearning has emerged as a potential remedy for LLMs affected by problematic training data. However, previous unlearning techniques are either not applicable to black-box LLMs due to required access to model internal weights, or violate data protection principles by retaining sensitive data for inference-time correction. We propose $\delta$-unlearning, an offset unlearning framework for black-box LLMs. Instead of tuning the black-box LLM itself, $\delta$-unlearning learns the logit offset needed for unlearning by contrasting the logits from a pair of smaller models. Experiments demonstrate that $\delta$-unlearning can effectively unlearn target data while maintaining similar or even stronger performance on general out-of-forget-scope tasks. $\delta$-unlearning also effectively incorporates different unlearning algorithms, making our approach a versatile solution to adapting various existing unlearning algorithms to black-box LLMs.
Training Small Multimodal Models to Bridge Biomedical Competency Gap: A Case Study in Radiology Imaging
Mar 20, 2024
The scaling laws and extraordinary performance of large foundation models motivate the development and utilization of such large models in biomedicine. However, despite early promising results on some biomedical benchmarks, there are still major challenges that need to be addressed before these models can be used in real-world applications. Frontier models such as GPT-4V still have major competency gaps in multimodal capabilities for biomedical applications. Moreover, pragmatic issues such as access, cost, latency, and compliance make it hard for clinicians to use privately-hosted state-of-the-art large models directly on private patient data. In this paper, we explore training open-source small multimodal models (SMMs) to bridge biomedical competency gaps for unmet clinical needs. To maximize data efficiency, we adopt a modular approach by incorporating state-of-the-art pre-trained models for image and text modalities, and focusing on training a lightweight adapter to ground each modality to the text embedding space. We conduct a comprehensive study of this approach on radiology imaging. For training, we assemble a large dataset with over 1 million image-text pairs. For evaluation, we propose a clinically driven novel approach using GPT-4 and demonstrate its parity with expert evaluation. We also study grounding qualitatively using attention. For best practice, we conduct a systematic ablation study on various choices in data engineering and multimodal training. The resulting LLaVA-Rad (7B) model attains state-of-the-art results on radiology tasks such as report generation and cross-modal retrieval, even outperforming much larger models such as GPT-4V and Med-PaLM M (84B). LLaVA-Rad is fast and can be run on a single V100 GPU in private settings, offering a promising state-of-the-art tool for real-world clinical applications.
Coarsening of chiral domains in itinerant electron magnets: A machine learning force field approach
Mar 18, 2024
Frustrated itinerant magnets often exhibit complex noncollinear or noncoplanar magnetic orders which support topological electronic structures. A canonical example is the anomalous quantum Hall state with a chiral spin order stabilized by electron-spin interactions on a triangular lattice. While a long-range magnetic order cannot survive thermal fluctuations in two dimensions, the chiral order which results from the breaking of a discrete Ising symmetry persists even at finite temperatures. We present a scalable machine learning (ML) framework to model the complex electron-mediated spin-spin interactions that stabilize the chiral magnetic domains in a triangular lattice. Large-scale dynamical simulations, enabled by the ML force-field models, are performed to investigate the coarsening of chiral domains after a thermal quench. While the chiral phase is described by a broken $Z_2$ Ising-type symmetry, we find that the characteristic size of chiral domains increases linearly with time, in stark contrast to the expected Allen-Cahn domain growth law for a non-conserved Ising order parameter field. The linear growth of the chiral domains is attributed to the orientational anisotropy of domain boundaries. Our work also demonstrates the promising potential of ML models for large-scale spin dynamics of itinerant magnets.
Attribute Structuring Improves LLM-Based Evaluation of Clinical Text Summaries
Mar 01, 2024
Summarizing clinical text is crucial in health decision-support and clinical research. Large language models (LLMs) have shown the potential to generate accurate clinical text summaries, but still struggle with issues regarding grounding and evaluation, especially in safety-critical domains such as health. Holistically evaluating text summaries is challenging because they may contain unsubstantiated information. Here, we explore a general mitigation framework using Attribute Structuring (AS), which structures the summary evaluation process. It decomposes the evaluation process into a grounded procedure that uses an LLM for relatively simple structuring and scoring tasks, rather than the full task of holistic summary evaluation. Experiments show that AS consistently improves the correspondence between human annotations and automated metrics in clinical text summarization. Additionally, AS yields interpretations in the form of a short text span corresponding to each output, which enables efficient human auditing, paving the way towards trustworthy evaluation of clinical information in resource-constrained scenarios. We release our code, prompts, and an open-source benchmark at https://github.com/microsoft/attribute-structuring.
Make it more specific: A novel uncertainty based airway segmentation application on 3D U-Net and its variants
Feb 12, 2024Each medical segmentation task should be considered with a specific AI algorithm based on its scenario so that the most accurate prediction model can be obtained. The most popular algorithms in medical segmentation, 3D U-Net and its variants, can directly implement the task of lung trachea segmentation, but its failure to consider the special tree-like structure of the trachea suggests that there is much room for improvement in its segmentation accuracy. Therefore, a research gap exists because a great amount of state-of-the-art DL algorithms are vanilla 3D U-Net structures, which do not introduce the various performance-enhancing modules that come with special natural image modality in lung airway segmentation. In this paper, we proposed two different network structures Branch-Level U-Net (B-UNet) and Branch-Level CE-UNet (B-CE-UNet) which are based on U-Net structure and compared the prediction results with the same dataset. Specially, both of the two networks add branch loss and central line loss to learn the feature of fine branch endings of the airways. Uncertainty estimation algorithms are also included to attain confident predictions and thereby, increase the overall trustworthiness of our whole model. In addition, predictions of the lung trachea based on the maximum connectivity rate were calculated and extracted during post-processing for segmentation refinement and pruning.
EASRec: Elastic Architecture Search for Efficient Long-term Sequential Recommender Systems
Feb 01, 2024In this age where data is abundant, the ability to distill meaningful insights from the sea of information is essential. Our research addresses the computational and resource inefficiencies that current Sequential Recommender Systems (SRSs) suffer from. especially those employing attention-based models like SASRec, These systems are designed for next-item recommendations in various applications, from e-commerce to social networks. However, such systems suffer from substantial computational costs and resource consumption during the inference stage. To tackle these issues, our research proposes a novel method that combines automatic pruning techniques with advanced model architectures. We also explore the potential of resource-constrained Neural Architecture Search (NAS), a technique prevalent in the realm of recommendation systems, to fine-tune models for reduced FLOPs, latency, and energy usage while retaining or even enhancing accuracy. The main contribution of our work is developing the Elastic Architecture Search for Efficient Long-term Sequential Recommender Systems (EASRec). This approach aims to find optimal compact architectures for attention-based SRSs, ensuring accuracy retention. EASRec introduces data-aware gates that leverage historical information from input data batch to improve the performance of the recommendation network. Additionally, it utilizes a dynamic resource constraint approach, which standardizes the search process and results in more appropriate architectures. The effectiveness of our methodology is validated through exhaustive experiments on three benchmark datasets, which demonstrates EASRec's superiority in SRSs. Our research set a new standard for future exploration into efficient and accurate recommender systems, signifying a substantial advancement within this swiftly advancing field.
T-Rex: Text-assisted Retrosynthesis Prediction
Jan 26, 2024As a fundamental task in computational chemistry, retrosynthesis prediction aims to identify a set of reactants to synthesize a target molecule. Existing template-free approaches only consider the graph structures of the target molecule, which often cannot generalize well to rare reaction types and large molecules. Here, we propose T-Rex, a text-assisted retrosynthesis prediction approach that exploits pre-trained text language models, such as ChatGPT, to assist the generation of reactants. T-Rex first exploits ChatGPT to generate a description for the target molecule and rank candidate reaction centers based both the description and the molecular graph. It then re-ranks these candidates by querying the descriptions for each reactants and examines which group of reactants can best synthesize the target molecule. We observed that T-Rex substantially outperformed graph-based state-of-the-art approaches on two datasets, indicating the effectiveness of considering text information. We further found that T-Rex outperformed the variant that only use ChatGPT-based description without the re-ranking step, demonstrate how our framework outperformed a straightforward integration of ChatGPT and graph information. Collectively, we show that text generated by pre-trained language models can substantially improve retrosynthesis prediction, opening up new avenues for exploiting ChatGPT to advance computational chemistry. And the codes can be found at https://github.com/lauyikfung/T-Rex.
SpineCLUE: Automatic Vertebrae Identification Using Contrastive Learning and Uncertainty Estimation
Jan 14, 2024Vertebrae identification in arbitrary fields-of-view plays a crucial role in diagnosing spine disease. Most spine CT contain only local regions, such as the neck, chest, and abdomen. Therefore, identification should not depend on specific vertebrae or a particular number of vertebrae being visible. Existing methods at the spine-level are unable to meet this challenge. In this paper, we propose a three-stage method to address the challenges in 3D CT vertebrae identification at vertebrae-level. By sequentially performing the tasks of vertebrae localization, segmentation, and identification, the anatomical prior information of the vertebrae is effectively utilized throughout the process. Specifically, we introduce a dual-factor density clustering algorithm to acquire localization information for individual vertebra, thereby facilitating subsequent segmentation and identification processes. In addition, to tackle the issue of interclass similarity and intra-class variability, we pre-train our identification network by using a supervised contrastive learning method. To further optimize the identification results, we estimated the uncertainty of the classification network and utilized the message fusion module to combine the uncertainty scores, while aggregating global information about the spine. Our method achieves state-of-the-art results on the VerSe19 and VerSe20 challenge benchmarks. Additionally, our approach demonstrates outstanding generalization performance on an collected dataset containing a wide range of abnormal cases.