arXiv subjects

Yu Xia

Publications and source records attributed to Yu Xia.

At least 91 records · Page 5Linked to original sources

arXiv2024

OCEAN: Offline Chain-of-thought Evaluation and Alignment in Large Language Models

Offline evaluation of LLMs is crucial in understanding their capacities, though current methods remain underexplored in existing research. In this work, we focus on the offline evaluation of the chain-of-thought capabilities and show how to optimize LLMs based on the proposed evaluation method. To enable offline feedback with rich knowledge and reasoning paths, we use knowledge graphs (e.g., Wikidata5m) to provide feedback on the generated chain of thoughts. Due to the heterogeneity between LLM reasoning and KG structures, direct interaction and feedback from KGs on LLM behavior are challenging, as they require accurate entity linking and grounding of LLM-generated chains of thought in the KG. To address the above challenge, we propose an offline chain-of-thought evaluation framework, OCEAN, which models chain-of-thought reasoning in LLMs as an MDP and evaluate the policy's alignment with KG preference modeling. To overcome the reasoning heterogeneity and grounding problems, we leverage on-policy KG exploration and RL to model a KG policy that generates token-level likelihood distributions for LLM-generated chain-of-thought reasoning paths, simulating KG reasoning preference. Then we incorporate the knowledge-graph feedback on the validity and alignment of the generated reasoning paths into inverse propensity scores and propose KG-IPS estimator. Theoretically, we prove the unbiasedness of the proposed KG-IPS estimator and provide a lower bound on its variance. With the off-policy evaluated value function, we can directly enable off-policy optimization to further enhance chain-of-thought alignment. Our empirical study shows that OCEAN can be efficiently optimized for generating chain-of-thought reasoning paths with higher estimated values without affecting LLMs' general abilities in downstream tasks or their internal knowledge.

cs.LG↗

arXiv2024

A Survey of Small Language Models

Small Language Models (SLMs) have become increasingly important due to their efficiency and performance to perform various language tasks with minimal computational resources, making them ideal for various settings including on-device, mobile, edge devices, among many others. In this article, we present a comprehensive survey on SLMs, focusing on their architectures, training techniques, and model compression techniques. We propose a novel taxonomy for categorizing the methods used to optimize SLMs, including model compression, pruning, and quantization techniques. We summarize the benchmark datasets that are useful for benchmarking SLMs along with the evaluation metrics commonly used. Additionally, we highlight key open challenges that remain to be addressed. Our survey aims to serve as a valuable resource for researchers and practitioners interested in developing and deploying small yet efficient language models.

cs.CL↗

arXiv2024

Data-Driven Parametrization of Molecular Mechanics Force Fields for Expansive Chemical Space Coverage

A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanics' (MM) limited functional forms, which offers high computational efficiency. With the rapid expansion of synthetically accessible chemical space, traditional look-up table approaches face significant challenges. In this study, we address this issue using a modern data-driven approach, developing ByteFF, an Amber-compatible force field for drug-like molecules. To create ByteFF, we generated an expansive and highly diverse molecular dataset at the B3LYP-D3(BJ)/DZVP level of theory. This dataset includes 2.4 million optimized molecular fragment geometries with analytical Hessian matrices, along with 3.2 million torsion profiles. We then trained an edge-augmented, symmetry-preserving molecular graph neural network (GNN) on this dataset, employing a carefully optimized training strategy. Our model predicts all bonded and non-bonded MM force field parameters for drug-like molecules simultaneously across a broad chemical space. ByteFF demonstrates state-of-the-art performance on various benchmark datasets, excelling in predicting relaxed geometries, torsional energy profiles, and conformational energies and forces. Its exceptional accuracy and expansive chemical space coverage make ByteFF a valuable tool for multiple stages of computational drug discovery.

cs.LG↗

arXiv2024

Visual Prompting in Multimodal Large Language Models: A Survey

Multimodal large language models (MLLMs) equip pre-trained large-language models (LLMs) with visual capabilities. While textual prompting in LLMs has been widely studied, visual prompting has emerged for more fine-grained and free-form visual instructions. This paper presents the first comprehensive survey on visual prompting methods in MLLMs, focusing on visual prompting, prompt generation, compositional reasoning, and prompt learning. We categorize existing visual prompts and discuss generative methods for automatic prompt annotations on the images. We also examine visual prompting methods that enable better alignment between visual encoders and backbone LLMs, concerning MLLM's visual grounding, object referring, and compositional reasoning abilities. In addition, we provide a summary of model training and in-context learning methods to improve MLLM's perception and understanding of visual prompts. This paper examines visual prompting methods developed in MLLMs and provides a vision of the future of these methods.

cs.LG↗

arXiv2024

GINN-KAN: Interpretability pipelining with applications in Physics Informed Neural Networks

Neural networks are powerful function approximators, yet their ``black-box" nature often renders them opaque and difficult to interpret. While many post-hoc explanation methods exist, they typically fail to capture the underlying reasoning processes of the networks. A truly interpretable neural network would be trained similarly to conventional models using techniques such as backpropagation, but additionally provide insights into the learned input-output relationships. In this work, we introduce the concept of interpretability pipelineing, to incorporate multiple interpretability techniques to outperform each individual technique. To this end, we first evaluate several architectures that promise such interpretability, with a particular focus on two recent models selected for their potential to incorporate interpretability into standard neural network architectures while still leveraging backpropagation: the Growing Interpretable Neural Network (GINN) and Kolmogorov Arnold Networks (KAN). We analyze the limitations and strengths of each and introduce a novel interpretable neural network GINN-KAN that synthesizes the advantages of both models. When tested on the Feynman symbolic regression benchmark datasets, GINN-KAN outperforms both GINN and KAN. To highlight the capabilities and the generalizability of this approach, we position GINN-KAN as an alternative to conventional black-box networks in Physics-Informed Neural Networks (PINNs). We expect this to have far-reaching implications in the application of deep learning pipelines in the natural sciences. Our experiments with this interpretable PINN on 15 different partial differential equations demonstrate that GINN-KAN augmented PINNs outperform PINNs with black-box networks in solving differential equations and surpass the capabilities of both GINN and KAN.

cs.LG↗

arXiv2024

Shapley Value-based Contrastive Alignment for Multimodal Information Extraction

The rise of social media and the exponential growth of multimodal communication necessitates advanced techniques for Multimodal Information Extraction (MIE). However, existing methodologies primarily rely on direct Image-Text interactions, a paradigm that often faces significant challenges due to semantic and modality gaps between images and text. In this paper, we introduce a new paradigm of Image-Context-Text interaction, where large multimodal models (LMMs) are utilized to generate descriptive textual context to bridge these gaps. In line with this paradigm, we propose a novel Shapley Value-based Contrastive Alignment (Shap-CA) method, which aligns both context-text and context-image pairs. Shap-CA initially applies the Shapley value concept from cooperative game theory to assess the individual contribution of each element in the set of contexts, texts and images towards total semantic and modality overlaps. Following this quantitative evaluation, a contrastive learning strategy is employed to enhance the interactive contribution within context-text/image pairs, while minimizing the influence across these pairs. Furthermore, we design an adaptive fusion module for selective cross-modal fusion. Extensive experiments across four MIE datasets demonstrate that our method significantly outperforms existing state-of-the-art methods.

cs.AI↗

arXiv2024

Advancing Retail Data Science: Comprehensive Evaluation of Synthetic Data

The evaluation of synthetic data generation is crucial, especially in the retail sector where data accuracy is paramount. This paper introduces a comprehensive framework for assessing synthetic retail data, focusing on fidelity, utility, and privacy. Our approach differentiates between continuous and discrete data attributes, providing precise evaluation criteria. Fidelity is measured through stability and generalizability. Stability ensures synthetic data accurately replicates known data distributions, while generalizability confirms its robustness in novel scenarios. Utility is demonstrated through the synthetic data's effectiveness in critical retail tasks such as demand forecasting and dynamic pricing, proving its value in predictive analytics and strategic planning. Privacy is safeguarded using Differential Privacy, ensuring synthetic data maintains a perfect balance between resembling training and holdout datasets without compromising security. Our findings validate that this framework provides reliable and scalable evaluation for synthetic retail data. It ensures high fidelity, utility, and privacy, making it an essential tool for advancing retail data science. This framework meets the evolving needs of the retail industry with precision and confidence, paving the way for future advancements in synthetic data methodologies.

cs.LG↗

arXiv2024

Investigation of Q degradation in low-loss Si3N4 from heterogeneous laser integration

High-performance, high-volume-manufacturing Si3N4 photonics requires extremely low waveguide losses augmented with heterogeneously integrated lasers for applications beyond traditional markets of high-capacity interconnects. State-of-the-art quality factors (Q) over 200 million at 1550 nm have been shown previously; however, maintaining high Qs throughout laser fabrication has not been shown. Here, Si3N4 resonator intrinsic Qs over 100 million are demonstrated on a fully integrated heterogeneous laser platform. Qi is measured throughout laser processing steps, showing degradation down to 50 million from dry etching, metal evaporation, and ion implant steps, and controllable recovery to over 100 million from annealing at 250C - 350C.

physics.optics↗

arXiv2024

Simulation-Based Benchmarking of Reinforcement Learning Agents for Personalized Retail Promotions

The development of open benchmarking platforms could greatly accelerate the adoption of AI agents in retail. This paper presents comprehensive simulations of customer shopping behaviors for the purpose of benchmarking reinforcement learning (RL) agents that optimize coupon targeting. The difficulty of this learning problem is largely driven by the sparsity of customer purchase events. We trained agents using offline batch data comprising summarized customer purchase histories to help mitigate this effect. Our experiments revealed that contextual bandit and deep RL methods that are less prone to over-fitting the sparse reward distributions significantly outperform static policies. This study offers a practical framework for simulating AI agents that optimize the entire retail customer journey. It aims to inspire the further development of simulation tools for retail AI systems.

cs.AI↗

arXiv2024

Stability in Phase Retrieval: Characterizing Condition Numbers and the Optimal Vector Set

In this paper, we primarily focus on analyzing the stability property of phase retrieval by examining the bi-Lipschitz property of the map $Φ_{\boldsymbol{A}}(\boldsymbol{x})=|\boldsymbol{A}\boldsymbol{x}|\in \mathbb{R}_+^m$, where $\boldsymbol{x}\in \mathbb{H}^d$ and $\boldsymbol{A}\in \mathbb{H}^{m\times d}$ is the measurement matrix for $\mathbb{H}\in\{\mathbb{R},\mathbb{C}\}$. We define the condition number $β_{\boldsymbol{A}}=\frac{U_{\boldsymbol{A}}}{L_{\boldsymbol{A}}}$, where $L_{\boldsymbol{A}}$ and $U_{\boldsymbol{A}}$ represent the optimal lower and upper Lipschitz constants, respectively. We establish the first universal lower bound on $β_{\boldsymbol{A}}$ by demonstrating that for any ${\boldsymbol{A}}\in\mathbb{H}^{m\times d}$, \begin{equation*} β_{\boldsymbol{A}}\geq β_0^{\mathbb{H}}=\begin{cases} \sqrt{\fracπ{π-2}}\,\,\approx\,\, 1.659 & \text{if $\mathbb{H}=\mathbb{R}$,}\\ \sqrt{\frac{4}{4-π}}\,\,\approx\,\, 2.159 & \text{if $\mathbb{H}=\mathbb{C}$.} \end{cases} \end{equation*} We prove that the condition number of a standard Gaussian matrix in $\mathbb{H}^{m\times d}$ asymptotically matches the lower bound $β_0^{\mathbb{H}}$ for both real and complex cases. This result indicates that the constant lower bound $β_0^{\mathbb{H}}$ is asymptotically tight, holding true for both the real and complex scenarios. As an application of this result, we utilize it to investigate the performance of quadratic models for phase retrieval. Lastly, we establish that for any odd integer $m\geq 3$, the harmonic frame $\boldsymbol{A}\in \mathbb{R}^{m\times 2}$ possesses the minimum condition number among all $\boldsymbol{A}\in \mathbb{R}^{m\times 2}$. We are confident that these findings carry substantial implications for enhancing our understanding of phase retrieval.

cs.IT↗

arXiv2024

Hallucination Diversity-Aware Active Learning for Text Summarization

Large Language Models (LLMs) have shown propensity to generate hallucinated outputs, i.e., texts that are factually incorrect or unsupported. Existing methods for alleviating hallucinations typically require costly human annotations to identify and correct hallucinations in LLM outputs. Moreover, most of these methods focus on a specific type of hallucination, e.g., entity or token errors, which limits their effectiveness in addressing various types of hallucinations exhibited in LLM outputs. To our best knowledge, in this paper we propose the first active learning framework to alleviate LLM hallucinations, reducing costly human annotations of hallucination needed. By measuring fine-grained hallucinations from errors in semantic frame, discourse and content verifiability in text summarization, we propose HAllucination Diversity-Aware Sampling (HADAS) to select diverse hallucinations for annotations in active learning for LLM finetuning. Extensive experiments on three datasets and different backbone models demonstrate advantages of our method in effectively and efficiently mitigating LLM hallucinations.

cs.CL↗

arXiv2024

Which LLM to Play? Convergence-Aware Online Model Selection with Time-Increasing Bandits

Web-based applications such as chatbots, search engines and news recommendations continue to grow in scale and complexity with the recent surge in the adoption of LLMs. Online model selection has thus garnered increasing attention due to the need to choose the best model among a diverse set while balancing task reward and exploration cost. Organizations faces decisions like whether to employ a costly API-based LLM or a locally finetuned small LLM, weighing cost against performance. Traditional selection methods often evaluate every candidate model before choosing one, which are becoming impractical given the rising costs of training and finetuning LLMs. Moreover, it is undesirable to allocate excessive resources towards exploring poor-performing models. While some recent works leverage online bandit algorithm to manage such exploration-exploitation trade-off in model selection, they tend to overlook the increasing-then-converging trend in model performances as the model is iteratively finetuned, leading to less accurate predictions and suboptimal model selections. In this paper, we propose a time-increasing bandit algorithm TI-UCB, which effectively predicts the increase of model performances due to finetuning and efficiently balances exploration and exploitation in model selection. To further capture the converging points of models, we develop a change detection mechanism by comparing consecutive increase predictions. We theoretically prove that our algorithm achieves a logarithmic regret upper bound in a typical increasing bandit setting, which implies a fast convergence rate. The advantage of our method is also empirically validated through extensive experiments on classification model selection and online selection of LLMs. Our results highlight the importance of utilizing increasing-then-converging pattern for more efficient and economic model selection in the deployment of LLMs.

cs.LG↗

arXiv2023

RetailSynth: Synthetic Data Generation for Retail AI Systems Evaluation

Significant research effort has been devoted in recent years to developing personalized pricing, promotions, and product recommendation algorithms that can leverage rich customer data to learn and earn. Systematic benchmarking and evaluation of these causal learning systems remains a critical challenge, due to the lack of suitable datasets and simulation environments. In this work, we propose a multi-stage model for simulating customer shopping behavior that captures important sources of heterogeneity, including price sensitivity and past experiences. We embedded this model into a working simulation environment -- RetailSynth. RetailSynth was carefully calibrated on publicly available grocery data to create realistic synthetic shopping transactions. Multiple pricing policies were implemented within the simulator and analyzed for impact on revenue, category penetration, and customer retention. Applied researchers can use RetailSynth to validate causal demand models for multi-category retail and to incorporate realistic price sensitivity into emerging benchmarking suites for personalized pricing, promotions, and product recommendations.

stat.AP↗

arXiv2023

M2HGCL: Multi-Scale Meta-Path Integrated Heterogeneous Graph Contrastive Learning

Inspired by the successful application of contrastive learning on graphs, researchers attempt to impose graph contrastive learning approaches on heterogeneous information networks. Orthogonal to homogeneous graphs, the types of nodes and edges in heterogeneous graphs are diverse so that specialized graph contrastive learning methods are required. Most existing methods for heterogeneous graph contrastive learning are implemented by transforming heterogeneous graphs into homogeneous graphs, which may lead to ramifications that the valuable information carried by non-target nodes is undermined thereby exacerbating the performance of contrastive learning models. Additionally, current heterogeneous graph contrastive learning methods are mainly based on initial meta-paths given by the dataset, yet according to our deep-going exploration, we derive empirical conclusions: only initial meta-paths cannot contain sufficiently discriminative information; and various types of meta-paths can effectively promote the performance of heterogeneous graph contrastive learning methods. To this end, we propose a new multi-scale meta-path integrated heterogeneous graph contrastive learning (M2HGCL) model, which discards the conventional heterogeneity-homogeneity transformation and performs the graph contrastive learning in a joint manner. Specifically, we expand the meta-paths and jointly aggregate the direct neighbor information, the initial meta-path neighbor information and the expanded meta-path neighbor information to sufficiently capture discriminative information. A specific positive sampling strategy is further imposed to remedy the intrinsic deficiency of contrastive learning, i.e., the hard negative sample sampling issue. Through extensive experiments on three real-world datasets, we demonstrate that M2HGCL outperforms the current state-of-the-art baseline models.

cs.LG↗

arXiv2023

The performance of the amplitude-based model for complex phase retrieval

The paper aims to study the performance of the amplitude-based model \newline $\widehat{\mathbf x} \in {\rm argmin}_{{\mathbf x}\in \mathbb{C}^d}\sum_{j=1}^m\left(|\langle {\mathbf a}_j,{\mathbf x}\rangle|-b_j\right)^2$, where $b_j:=|\langle {\mathbf a}_j,{\mathbf x}_0\rangle|+η_j$ and ${\mathbf x}_0\in \mathbb{C}^d$ is a target signal. The model is raised in phase retrieval as well as in absolute value rectification neural networks. Many efficient algorithms have been developed to solve it in the past decades. {However, there are very few results available regarding the estimation performance in the complex case under noisy conditions.} In this paper, {we present a theoretical guarantee on the amplitude-based model for the noisy complex phase retrieval problem}. Specifically, we show that $\min_{θ\in[0,2π)}\|\widehat{\mathbf x}-\exp(\mathrm{i}θ)\cdot{\mathbf x}_0\|_2 \lesssim \frac{\|{\mathbf η}\|_2}{\sqrt{m}}$ holds with high probability provided the measurement vectors ${\mathbf a}_j\in \mathbb{C}^d,$ $j=1,\ldots,m,$ are {i.i.d.} complex sub-Gaussian random vectors and $m\gtrsim d$. Here ${\mathbf η}=(η_1,\ldots,η_m)\in \mathbb{R}^m$ is the noise vector without any assumption on the distribution. Furthermore, we prove that the reconstruction error is sharp. For the case where the target signal ${\mathbf x}_0\in \mathbb{C}^{d}$ is sparse, we establish a similar result for the nonlinear constrained $\ell_1$ minimization model. { To accomplish this, we leverage a strong version of restricted isometry property for an operator on the space of simultaneous low-rank and sparse matrices.}

math.NA↗

arXiv2023

Contrastive Bootstrapping for Label Refinement

Traditional text classification typically categorizes texts into pre-defined coarse-grained classes, from which the produced models cannot handle the real-world scenario where finer categories emerge periodically for accurate services. In this work, we investigate the setting where fine-grained classification is done only using the annotation of coarse-grained categories and the coarse-to-fine mapping. We propose a lightweight contrastive clustering-based bootstrapping method to iteratively refine the labels of passages. During clustering, it pulls away negative passage-prototype pairs under the guidance of the mapping from both global and local perspectives. Experiments on NYT and 20News show that our method outperforms the state-of-the-art methods by a large margin.

cs.CL↗

arXiv2023

The Closeness of In-Context Learning and Weight Shifting for Softmax Regression

Large language models (LLMs) are known for their exceptional performance in natural language processing, making them highly effective in many human life-related or even job-related tasks. The attention mechanism in the Transformer architecture is a critical component of LLMs, as it allows the model to selectively focus on specific input parts. The softmax unit, which is a key part of the attention mechanism, normalizes the attention scores. Hence, the performance of LLMs in various NLP tasks depends significantly on the crucial role played by the attention mechanism with the softmax unit. In-context learning, as one of the celebrated abilities of recent LLMs, is an important concept in querying LLMs such as ChatGPT. Without further parameter updates, Transformers can learn to predict based on few in-context examples. However, the reason why Transformers becomes in-context learners is not well understood. Recently, several works [ASA+22,GTLV22,ONR+22] have studied the in-context learning from a mathematical perspective based on a linear regression formulation $\min_x\| Ax - b \|_2$, which show Transformers' capability of learning linear functions in context. In this work, we study the in-context learning based on a softmax regression formulation $\min_{x} \| \langle \exp(Ax), {\bf 1}_n \rangle^{-1} \exp(Ax) - b \|_2$ of Transformer's attention mechanism. We show the upper bounds of the data transformations induced by a single self-attention layer and by gradient-descent on a $\ell_2$ regression loss for softmax prediction function, which imply that when training self-attention-only Transformers for fundamental regression tasks, the models learned by gradient-descent and Transformers show great similarity.

cs.CL↗

arXiv2023

DeePMD-kit v2: A software package for Deep Potential models

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, Deep Potential - Range Correction (DPRc), Deep Potential Long Range (DPLR), GPU support for customized operators, model compression, non-von Neumann molecular dynamics (NVNMD), and improved usability, including documentation, compiled binary packages, graphical user interfaces (GUI), and application programming interfaces (API). This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, the article benchmarks the accuracy and efficiency of different models and discusses ongoing developments.

physics.chem-ph↗