arXiv subjects

Yang Yuan

Publications and source records attributed to Yang Yuan.

At least 37 records · Page 2Linked to original sources

arXiv2025

Transformer-Enhanced Variational Autoencoder for Crystal Structure Prediction

Crystal structure forms the foundation for understanding the physical and chemical properties of materials. Generative models have emerged as a new paradigm in crystal structure prediction(CSP), however, accurately capturing key characteristics of crystal structures, such as periodicity and symmetry, remains a significant challenge. In this paper, we propose a Transformer-Enhanced Variational Autoencoder for Crystal Structure Prediction (TransVAE-CSP), who learns the characteristic distribution space of stable materials, enabling both the reconstruction and generation of crystal structures. TransVAE-CSP integrates adaptive distance expansion with irreducible representation to effectively capture the periodicity and symmetry of crystal structures, and the encoder is a transformer network based on an equivariant dot product attention mechanism. Experimental results on the carbon_24, perov_5, and mp_20 datasets demonstrate that TransVAE-CSP outperforms existing methods in structure reconstruction and generation tasks under various modeling metrics, offering a powerful tool for crystal structure design and optimization.

cond-mat.mtrl-sci↗

arXiv2025

CrySPAI: A new Crystal Structure Prediction Software Based on Artificial Intelligence

Crystal structure predictions based on the combination of first-principles calculations and machine learning have achieved significant success in materials science. However, most of these approaches are limited to predicting specific systems, which hinders their application to unknown or unexplored domains. In this paper, we present CrySPAI, a crystal structure prediction package developed using artificial intelligence (AI) to predict energetically stable crystal structures of inorganic materials given their chemical compositions. The software consists of three key modules, an evolutionary optimization algorithm (EOA) that searches for all possible crystal structure configurations, density functional theory (DFT) that provides the accurate energy values for these structures, and a deep neural network (DNN) that learns the relationship between crystal structures and their corresponding energies. To optimize the process across these modules, a distributed framework is implemented to parallelize tasks, and an automated workflow has been integrated into CrySPAI for seamless execution. This paper reports the development and implementation of AI AI-based CrySPAI Crystal Prediction Software tool and its unique features.

cond-mat.mtrl-sci↗

arXiv2025

Elastic properties of Cu-6wt\%Ag alloy wires for pulsed magnets investigated by ultrasonic techniques

Conductor materials with good mechanical performance as well as high electrical- and thermal-conductivities are particularly important to break through the current bottle-neck limit ($\sim 100$ T) of pulsed magnets. Here we perform systematic studies on the elastic properties of the Cu-6wt\%Ag alloy wires, a promising candidate material for the new-generation pulsed magnets, by employing two independent ultrasonic techniques - resonant ultrasound spectroscopy (RUS) and ultrasound pulse-echo experiments. Our RUS measurements manifest that the elastic properties of the Cu-6wt\%Ag alloy wires can be improved by an electroplastic drawing procedure as compared with the conventional cold drawing. We also take this chance to test the availability of our newly-built ultrasound pulse-echo facility at Wuhan National High Magnetic Field Center (WHMFC, China), and the results suggest that the elastic performance of the electroplastically-drawn Cu-6wt\%Ag alloy wire remains excellent without anomalous softening under extreme conditions, e.g., ultra-high magnetic field up to 50 T, nitrogen / helium cryogenic liquids.

cond-mat.mtrl-sci↗

arXiv2024

Matrix Information Theory for Self-Supervised Learning

The maximum entropy encoding framework provides a unified perspective for many non-contrastive learning methods like SimSiam, Barlow Twins, and MEC. Inspired by this framework, we introduce Matrix-SSL, a novel approach that leverages matrix information theory to interpret the maximum entropy encoding loss as matrix uniformity loss. Furthermore, Matrix-SSL enhances the maximum entropy encoding method by seamlessly incorporating matrix alignment loss, directly aligning covariance matrices in different branches. Experimental results reveal that Matrix-SSL outperforms state-of-the-art methods on the ImageNet dataset under linear evaluation settings and on MS-COCO for transfer learning tasks. Specifically, when performing transfer learning tasks on MS-COCO, our method outperforms previous SOTA methods such as MoCo v2 and BYOL up to 3.3% with only 400 epochs compared to 800 epochs pre-training. We also try to introduce representation learning into the language modeling regime by fine-tuning a 7B model using matrix cross-entropy loss, with a margin of 3.1% on the GSM8K dataset over the standard cross-entropy loss. Code available at https://github.com/yifanzhang-pro/Matrix-SSL.

cs.LG↗

arXiv2024

Information Flow in Self-Supervised Learning

In this paper, we conduct a comprehensive analysis of two dual-branch (Siamese architecture) self-supervised learning approaches, namely Barlow Twins and spectral contrastive learning, through the lens of matrix mutual information. We prove that the loss functions of these methods implicitly optimize both matrix mutual information and matrix joint entropy. This insight prompts us to further explore the category of single-branch algorithms, specifically MAE and U-MAE, for which mutual information and joint entropy become the entropy. Building on this intuition, we introduce the Matrix Variational Masked Auto-Encoder (M-MAE), a novel method that leverages the matrix-based estimation of entropy as a regularizer and subsumes U-MAE as a special case. The empirical evaluations underscore the effectiveness of M-MAE compared with the state-of-the-art methods, including a 3.9% improvement in linear probing ViT-Base, and a 1% improvement in fine-tuning ViT-Large, both on ImageNet.

cs.CV↗

arXiv2024

CatCode: A Comprehensive Evaluation Framework for LLMs On the Mixture of Code and Text

Large language models (LLMs) such as ChatGPT are increasingly proficient in understanding and generating a mixture of code and text. Evaluation based on such $\textit{mixture}$ can lead to a more comprehensive understanding of the models' abilities in solving coding problems. However, in this context, current evaluation methods are either limited in task coverage or lack standardization. To address this issue, we propose using category theory as a framework for evaluation. Specifically, morphisms within a code category can represent code debugging and transformation, functors between two categories represent code translation, and functors between a code category and a natural language category represent code generation, explanation, and reproduction. We present an automatic evaluation framework called $\textbf{CatCode}$ ($\textbf{Cat}$egory $\textbf{Code}$) that can comprehensively assess the coding abilities of LLMs, including ChatGPT, Text-Davinci, and CodeGeeX.

cs.AI↗

arXiv2024

Contrastive Learning Is Spectral Clustering On Similarity Graph

Contrastive learning is a powerful self-supervised learning method, but we have a limited theoretical understanding of how it works and why it works. In this paper, we prove that contrastive learning with the standard InfoNCE loss is equivalent to spectral clustering on the similarity graph. Using this equivalence as the building block, we extend our analysis to the CLIP model and rigorously characterize how similar multi-modal objects are embedded together. Motivated by our theoretical insights, we introduce the Kernel-InfoNCE loss, incorporating mixtures of kernel functions that outperform the standard Gaussian kernel on several vision datasets. The code is available at https://github.com/yifanzhang-pro/Kernel-InfoNCE.

cs.LG↗

arXiv2024

Exceptional point-based ultrasensitive surface acoustic wave gas sensor

Exceptional points (EPs) refer to degeneracies in non-Hermitian systems where two or more eigenvalues and their corresponding eigenvectors coalesce. Recently, there has been growing interest in harnessing EPs to enhance the responsivity of sensors. Significant improvements in the sensitivity of sensors in optics and electronics have been developed. In this work, we present a novel ultrasensitive surface acoustic wave (SAW) gas sensor based on EP. We demonstrate its ability to significantly respond to trace amount of hydrogen sulfide (H2S) gas by tuning additional loss to approach the EP, thereby enhancing the responsivity compared to the conventional delay line gas sensors. In addition to high sensitivity, our sensor is robust to temperature variation and exclusive to H2S gas. We propose an innovative method for designing a new generation of ultrasensitive gas sensor.

physics.app-ph↗

arXiv2023

Towards Data-Algorithm Dependent Generalization: a Case Study on Overparameterized Linear Regression

One of the major open problems in machine learning is to characterize generalization in the overparameterized regime, where most traditional generalization bounds become inconsistent even for overparameterized linear regression. In many scenarios, this failure can be attributed to obscuring the crucial interplay between the training algorithm and the underlying data distribution. This paper demonstrate that the generalization behavior of overparameterized model should be analyzed in a both data-relevant and algorithm-relevant manner. To make a formal characterization, We introduce a notion called data-algorithm compatibility, which considers the generalization behavior of the entire data-dependent training trajectory, instead of traditional last-iterate analysis. We validate our claim by studying the setting of solving overparameterized linear regression with gradient descent. Specifically, we perform a data-dependent trajectory analysis and derive a sufficient condition for compatibility in such a setting. Our theoretical results demonstrate that if we take early stopping iterates into consideration, generalization can hold with significantly weaker restrictions on the problem instance than the previous last-iterate analysis.

cs.LG↗

arXiv2023

Trade-off Between Efficiency and Consistency for Removal-based Explanations

In the current landscape of explanation methodologies, most predominant approaches, such as SHAP and LIME, employ removal-based techniques to evaluate the impact of individual features by simulating various scenarios with specific features omitted. Nonetheless, these methods primarily emphasize efficiency in the original context, often resulting in general inconsistencies. In this paper, we demonstrate that such inconsistency is an inherent aspect of these approaches by establishing the Impossible Trinity Theorem, which posits that interpretability, efficiency, and consistency cannot hold simultaneously. Recognizing that the attainment of an ideal explanation remains elusive, we propose the utilization of interpretation error as a metric to gauge inefficiencies and inconsistencies. To this end, we present two novel algorithms founded on the standard polynomial basis, aimed at minimizing interpretation error. Our empirical findings indicate that the proposed methods achieve a substantial reduction in interpretation error, up to 31.8 times lower when compared to alternative techniques. Code is available at https://github.com/trusty-ai/efficient-consistent-explanations.

cs.LG↗

arXiv2023

MatChat: A Large Language Model and Application Service Platform for Materials Science

The prediction of chemical synthesis pathways plays a pivotal role in materials science research. Challenges, such as the complexity of synthesis pathways and the lack of comprehensive datasets, currently hinder our ability to predict these chemical processes accurately. However, recent advancements in generative artificial intelligence (GAI), including automated text generation and question-answering systems, coupled with fine-tuning techniques, have facilitated the deployment of large-scale AI models tailored to specific domains. In this study, we harness the power of the LLaMA2-7B model and enhance it through a learning process that incorporates 13,878 pieces of structured material knowledge data. This specialized AI model, named MatChat, focuses on predicting inorganic material synthesis pathways. MatChat exhibits remarkable proficiency in generating and reasoning with knowledge in materials science. Although MatChat requires further refinement to meet the diverse material design needs, this research undeniably highlights its impressive reasoning capabilities and innovative potential in the field of materials science. MatChat is now accessible online and open for use, with both the model and its application framework available as open source. This study establishes a robust foundation for collaborative innovation in the integration of generative AI in materials science.

cond-mat.mtrl-sci↗

arXiv2023

On Uni-Modal Feature Learning in Supervised Multi-Modal Learning

We abstract the features (i.e. learned representations) of multi-modal data into 1) uni-modal features, which can be learned from uni-modal training, and 2) paired features, which can only be learned from cross-modal interactions. Multi-modal models are expected to benefit from cross-modal interactions on the basis of ensuring uni-modal feature learning. However, recent supervised multi-modal late-fusion training approaches still suffer from insufficient learning of uni-modal features on each modality. We prove that this phenomenon does hurt the model's generalization ability. To this end, we propose to choose a targeted late-fusion learning method for the given supervised multi-modal task from Uni-Modal Ensemble(UME) and the proposed Uni-Modal Teacher(UMT), according to the distribution of uni-modal and paired features. We demonstrate that, under a simple guiding strategy, we can achieve comparable results to other complex late-fusion or intermediate-fusion methods on various multi-modal datasets, including VGG-Sound, Kinetics-400, UCF101, and ModelNet40.

cs.CV↗

arXiv2023

A Categorical Framework of General Intelligence

Can machines think? Since Alan Turing asked this question in 1950, nobody is able to give a direct answer, due to the lack of solid mathematical foundations for general intelligence. In this paper, we introduce a categorical framework towards this goal, with two main results. First, we investigate object representation through presheaves, introducing the notion of self-state awareness as a categorical analogue to self-consciousness, along with corresponding algorithms for its enforcement and evaluation. Secondly, we extend object representation to scenario representation using diagrams and limits, which then become building blocks for mathematical modeling, interpretability and AI safety. As an ancillary result, our framework introduces various categorical invariance properties that can serve as the alignment signals for model training.

cs.AI↗

arXiv2023

Predictive Inference with Feature Conformal Prediction

Conformal prediction is a distribution-free technique for establishing valid prediction intervals. Although conventionally people conduct conformal prediction in the output space, this is not the only possibility. In this paper, we propose feature conformal prediction, which extends the scope of conformal prediction to semantic feature spaces by leveraging the inductive bias of deep representation learning. From a theoretical perspective, we demonstrate that feature conformal prediction provably outperforms regular conformal prediction under mild assumptions. Our approach could be combined with not only vanilla conformal prediction, but also other adaptive conformal prediction methods. Apart from experiments on existing predictive inference benchmarks, we also demonstrate the state-of-the-art performance of the proposed methods on large-scale tasks such as ImageNet classification and Cityscapes image segmentation.The code is available at \url{https://github.com/AlvinWen428/FeatureCP}.

cs.LG↗

arXiv2023

Succinct Representations for Concepts

Foundation models like chatGPT have demonstrated remarkable performance on various tasks. However, for many questions, they may produce false answers that look accurate. How do we train the model to precisely understand the concepts? In this paper, we introduce succinct representations of concepts based on category theory. Such representation yields concept-wise invariance properties under various tasks, resulting a new learning algorithm that can provably and accurately learn complex concepts or fix misconceptions. Moreover, by recursively expanding the succinct representations, one can generate a hierarchical decomposition, and manually verify the concept by individually examining each part inside the decomposition.

cs.AI↗

arXiv2022

Anomaly Detection with Test Time Augmentation and Consistency Evaluation

Deep neural networks are known to be vulnerable to unseen data: they may wrongly assign high confidence stcores to out-distribuion samples. Recent works try to solve the problem using representation learning methods and specific metrics. In this paper, we propose a simple, yet effective post-hoc anomaly detection algorithm named Test Time Augmentation Anomaly Detection (TTA-AD), inspired by a novel observation. Specifically, we observe that in-distribution data enjoy more consistent predictions for its original and augmented versions on a trained network than out-distribution data, which separates in-distribution and out-distribution samples. Experiments on various high-resolution image benchmark datasets demonstrate that TTA-AD achieves comparable or better detection performance under dataset-vs-dataset anomaly detection settings with a 60%~90\% running time reduction of existing classifier-based algorithms. We provide empirical verification that the key to TTA-AD lies in the remaining classes between augmented features, which has long been partially ignored by previous works. Additionally, we use RUNS as a surrogate to analyze our algorithm theoretically.

cs.CV↗

arXiv2022

Towards Understanding Generalization via Decomposing Excess Risk Dynamics

Generalization is one of the fundamental issues in machine learning. However, traditional techniques like uniform convergence may be unable to explain generalization under overparameterization. As alternative approaches, techniques based on stability analyze the training dynamics and derive algorithm-dependent generalization bounds. Unfortunately, the stability-based bounds are still far from explaining the surprising generalization in deep learning since neural networks usually suffer from unsatisfactory stability. This paper proposes a novel decomposition framework to improve the stability-based bounds via a more fine-grained analysis of the signal and noise, inspired by the observation that neural networks converge relatively slowly when fitting noise (which indicates better stability). Concretely, we decompose the excess risk dynamics and apply the stability-based bound only on the noise component. The decomposition framework performs well in both linear regimes (overparameterized linear regression) and non-linear regimes (diagonal matrix recovery). Experiments on neural networks verify the utility of the decomposition framework.

cs.LG↗

arXiv2021

T-SCI: A Two-Stage Conformal Inference Algorithm with Guaranteed Coverage for Cox-MLP

It is challenging to deal with censored data, where we only have access to the incomplete information of survival time instead of its exact value. Fortunately, under linear predictor assumption, people can obtain guaranteed coverage for the confidence band of survival time using methods like Cox Regression. However, when relaxing the linear assumption with neural networks (e.g., Cox-MLP (Katzman et al., 2018; Kvamme et al., 2019)), we lose the guaranteed coverage. To recover the guaranteed coverage without linear assumption, we propose two algorithms based on conformal inference. In the first algorithm WCCI, we revisit weighted conformal inference and introduce a new non-conformity score based on partial likelihood. We then propose a two-stage algorithm T-SCI, where we run WCCI in the first stage and apply quantile conformal inference to calibrate the results in the second stage. Theoretical analysis shows that T-SCI returns guaranteed coverage under milder assumptions than WCCI. We conduct extensive experiments on synthetic data and real data using different methods, which validate our analysis.

cs.DS↗