pwc-archive/papers-with-abstracts huggingface dataset:
OpenQDC: Open Quantum Data Commons
Authors: Cristian Gabellini, Nikhil Shenoy, Stephan Thaler, Semih Canturk, Daniel McNeela, Dominique Beaini, Michael Bronstein, Prudencio Tossou
Date: 2024-11-29 00:00:00
Tasks: Benchmarking

Machine Learning Interatomic Potentials (MLIPs) are a highly promising alternative to force-fields for molecular dynamics (MD) simulations, offering precise and rapid energy and force calculations. However, Quantum-Mechanical (QM) datasets, crucial for MLIPs, are fragmented across various repositories, hindering accessibility and model development. We introduce the openQDC package, consolidating 37 QM datasets from over 250 quantum methods and 400 million geometries into a single, accessible resource. These datasets are meticulously preprocessed, and standardized for MLIP training, covering a wide range of chemical elements and interactions relevant in organic chemistry. OpenQDC includes tools for normalization and integration, easily accessible via Python. Experiments with well-known architectures like SchNet, TorchMD-Net, and DimeNet reveal challenges for those architectures and constitute a leaderboard to accelerate benchmarking and guide novel algorithms development. Continuously adding datasets to OpenQDC will democratize QM dataset access, foster more collaboration and innovation, enhance MLIP development, and support their adoption in the MD field.
Materials Learning Algorithms (MALA): Scalable Machine Learning for Electronic Structure Calculations in Large-Scale Atomistic Simulations
Authors: Attila Cangi, Lenz Fiedler, Bartosz Brzoza, Karan Shah, Timothy J. Callow, Daniel Kotik, Steve Schmerler, Matthew C. Barry, James M. Goff, Andrew Rohskopf, Dayton J. Vogel, Normand Modine, Aidan P. Thompson, Sivasankaran Rajamanickam
Date: 2024-11-29 00:00:00
Tasks: Computational Efficiency

We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for large-scale atomistic simulations. Using local descriptors of the atomic environment, MALA models efficiently predict key electronic observables, including local density of states, electronic density, density of states, and total energy. The package integrates data sampling, model training and scalable inference into a unified library, while ensuring compatibility with standard DFT and molecular dynamics codes. We demonstrate MALA's capabilities with examples including boron clusters, aluminum across its solid-liquid phase boundary, and predicting the electronic structure of a stacking fault in a large beryllium slab. Scaling analyses reveal MALA's computational efficiency and identify bottlenecks for future optimization. With its ability to model electronic structures at scales far beyond standard DFT, MALA is well suited for modeling complex material systems, making it a versatile tool for advanced materials research.
Enhancing Sentiment Analysis in Bengali Texts: A Hybrid Approach Using Lexicon-Based Algorithm and Pretrained Language Model Bangla-BERT
Authors: Hemal Mahmud, Hasan Mahmud
Date: 2024-11-29 00:00:00
Tasks: Language Modeling, Language Modelling, Sentiment Analysis, Sentiment Classification

Sentiment analysis (SA) is a process of identifying the emotional tone or polarity within a given text and aims to uncover the user's complex emotions and inner feelings. While sentiment analysis has been extensively studied for languages like English, research in Bengali, remains limited, particularly for fine-grained sentiment categorization. This work aims to connect this gap by developing a novel approach that integrates rule-based algorithms with pre-trained language models. We developed a dataset from scratch, comprising over 15,000 manually labeled reviews. Next, we constructed a Lexicon Data Dictionary, assigning polarity scores to the reviews. We developed a novel rule based algorithm Bangla Sentiment Polarity Score (BSPS), an approach capable of generating sentiment scores and classifying reviews into nine distinct sentiment categories. To assess the performance of this method, we evaluated the classified sentiments using BanglaBERT, a pre-trained transformer-based language model. We also performed sentiment classification directly with BanglaBERT on the original data and evaluated this model's results. Our analysis revealed that the BSPS + BanglaBERT hybrid approach outperformed the standalone BanglaBERT model, achieving higher accuracy, precision, and nuanced classification across the nine sentiment categories. The results of our study emphasize the value and effectiveness of combining rule-based and pre-trained language model approaches for enhanced sentiment analysis in Bengali and suggest pathways for future research and application in languages with similar linguistic complexities.
Differentiable Causal Discovery For Latent Hierarchical Causal Models
Authors: Parjanya Prashant, Ignavier Ng, Kun Zhang, Biwei Huang
Date: 2024-11-29 00:00:00
Tasks: Causal Discovery

Discovering causal structures with latent variables from observational data is a fundamental challenge in causal discovery. Existing methods often rely on constraint-based, iterative discrete searches, limiting their scalability to large numbers of variables. Moreover, these methods frequently assume linearity or invertibility, restricting their applicability to real-world scenarios. We present new theoretical results on the identifiability of nonlinear latent hierarchical causal models, relaxing previous assumptions in literature about the deterministic nature of latent variables and exogenous noise. Building on these insights, we develop a novel differentiable causal discovery algorithm that efficiently estimates the structure of such models. To the best of our knowledge, this is the first work to propose a differentiable causal discovery method for nonlinear latent hierarchical models. Our approach outperforms existing methods in both accuracy and scalability. We demonstrate its practical utility by learning interpretable hierarchical latent structures from high-dimensional image data and demonstrate its effectiveness on downstream tasks.
Analysis of High-dimensional Gaussian Labeled-unlabeled Mixture Model via Message-passing Algorithm
Authors: Xiaosi Gu, Tomoyuki Obuchi
Date: 2024-11-29 00:00:00
Tasks: Binary Classification, L2 Regularization

Semi-supervised learning (SSL) is a machine learning methodology that leverages unlabeled data in conjunction with a limited amount of labeled data. Although SSL has been applied in various applications and its effectiveness has been empirically demonstrated, it is still not fully understood when and why SSL performs well. Some existing theoretical studies have attempted to address this issue by modeling classification problems using the so-called Gaussian Mixture Model (GMM). These studies provide notable and insightful interpretations. However, their analyses are focused on specific purposes, and a thorough investigation of the properties of GMM in the context of SSL has been lacking. In this paper, we conduct such a detailed analysis of the properties of the high-dimensional GMM for binary classification in the SSL setting. To this end, we employ the approximate message passing and state evolution methods, which are widely used in high-dimensional settings and originate from statistical mechanics. We deal with two estimation approaches: the Bayesian one and the $\ell_2$-regularized maximum likelihood estimation (RMLE). We conduct a comprehensive comparison between these two approaches, examining aspects such as the global phase diagram, estimation error for the parameters, and prediction error for the labels. A specific comparison is made between the Bayes-optimal (BO) estimator and RMLE, as the BO setting provides optimal estimation performance and is ideal as a benchmark. Our analysis shows that with appropriate regularizations, RMLE can achieve near-optimal performance in terms of both the estimation error and prediction error, especially when there is a large amount of unlabeled data. These results demonstrate that the $\ell_2$ regularization term plays an effective role in estimation and prediction in SSL approaches.
ContextGNN: Beyond Two-Tower Recommendation Systems
Authors: Yiwen Yuan, Zecheng Zhang, Xinwei He, Akihiro Nitta, Weihua Hu, Dong Wang, Manan Shah, Shenyang Huang, Blaž Stojanovič, Alan Krumholz, Jan Eric Lenssen, Jure Leskovec, Matthias Fey
Date: 2024-11-29 00:00:00
Tasks: Link Prediction, Recommendation Systems

Recommendation systems predominantly utilize two-tower architectures, which evaluate user-item rankings through the inner product of their respective embeddings. However, one key limitation of two-tower models is that they learn a pair-agnostic representation of users and items. In contrast, pair-wise representations either scale poorly due to their quadratic complexity or are too restrictive on the candidate pairs to rank. To address these issues, we introduce Context-based Graph Neural Networks (ContextGNNs), a novel deep learning architecture for link prediction in recommendation systems. The method employs a pair-wise representation technique for familiar items situated within a user's local subgraph, while leveraging two-tower representations to facilitate the recommendation of exploratory items. A final network then predicts how to fuse both pair-wise and two-tower recommendations into a single ranking of items. We demonstrate that ContextGNN is able to adapt to different data characteristics and outperforms existing methods, both traditional and GNN-based, on a diverse set of practical recommendation tasks, improving performance by 20% on average.
Topology-Preserving Scaling in Data Augmentation
Authors: Vu-Anh Le, Mehmet Dik
Date: 2024-11-29 00:00:00
Tasks: Data Augmentation

We propose an algorithmic framework for dataset normalization in data augmentation pipelines that preserves topological stability under non-uniform scaling transformations. Given a finite metric space \( X \subset \mathbb{R}^n \) with Euclidean distance \( d_X \), we consider scaling transformations defined by scaling factors \( s_1, s_2, \ldots, s_n > 0 \). Specifically, we define a scaling function \( S \) that maps each point \( x = (x_1, x_2, \ldots, x_n) \in X \) to \[ S(x) = (s_1 x_1, s_2 x_2, \ldots, s_n x_n). \] Our main result establishes that the bottleneck distance \( d_B(D, D_S) \) between the persistence diagrams \( D \) of \( X \) and \( D_S \) of \( S(X) \) satisfies: \[ d_B(D, D_S) \leq (s_{\max} - s_{\min}) \cdot \operatorname{diam}(X), \] where \( s_{\min} = \min_{1 \leq i \leq n} s_i \), \( s_{\max} = \max_{1 \leq i \leq n} s_i \), and \( \operatorname{diam}(X) \) is the diameter of \( X \). Based on this theoretical guarantee, we formulate an optimization problem to minimize the scaling variability \( \Delta_s = s_{\max} - s_{\min} \) under the constraint \( d_B(D, D_S) \leq \epsilon \), where \( \epsilon > 0 \) is a user-defined tolerance. We develop an algorithmic solution to this problem, ensuring that data augmentation via scaling transformations preserves essential topological features. We further extend our analysis to higher-dimensional homological features, alternative metrics such as the Wasserstein distance, and iterative or probabilistic scaling scenarios. Our contributions provide a rigorous mathematical framework for dataset normalization in data augmentation pipelines, ensuring that essential topological characteristics are maintained despite scaling transformations.
GEFM: Graph-Enhanced EEG Foundation Model
Authors: LiMin Wang, Toyotaro Suzumura, Hiroki Kanezashi
Date: 2024-11-29 00:00:00
Tasks: EEG, model

Electroencephalography (EEG) signals provide critical insights for applications in disease diagnosis and healthcare. However, the scarcity of labeled EEG data poses a significant challenge. Foundation models offer a promising solution by leveraging large-scale unlabeled data through pre-training, enabling strong performance across diverse tasks. While both temporal dynamics and inter-channel relationships are vital for understanding EEG signals, existing EEG foundation models primarily focus on the former, overlooking the latter. To address this limitation, we propose Graph-Enhanced EEG Foundation Model (GEFM), a novel foundation model for EEG that integrates both temporal and inter-channel information. Our architecture combines Graph Neural Networks (GNNs), which effectively capture relational structures, with a masked autoencoder to enable efficient pre-training. We evaluated our approach using three downstream tasks and experimented with various GNN architectures. The results demonstrate that our proposed model, particularly when employing the GCN architecture with optimized configurations, consistently outperformed baseline methods across all tasks. These findings suggest that our model serves as a robust foundation model for EEG analysis.
Real-time Anomaly Detection at the L1 Trigger of CMS Experiment
Authors: Abhijith Gandrakota
Date: 2024-11-29 00:00:00
Tasks: Anomaly Detection

We present the preparation, deployment, and testing of an autoencoder trained for unbiased detection of new physics signatures in the CMS experiment Global Trigger (GT) test crate FPGAs during LHC Run 3. The GT makes the final decision whether to readout or discard the data from each LHC collision, which occur at a rate of 40 MHz, within a 50 ns latency. The Neural Network makes a prediction for each event within these constraints, which can be used to select anomalous events for further analysis. The GT test crate is a copy of the main GT system, receiving the same input data, but whose output is not used to trigger the readout of CMS, providing a platform for thorough testing of new trigger algorithms on live data, but without interrupting data taking. We describe the methodology to achieve ultra low latency anomaly detection, and present the integration of the DNN into the GT test crate, as well as the monitoring, testing, and validation of the algorithm during proton collisions.
SANGO: Socially Aware Navigation through Grouped Obstacles
Authors: Rahath Malladi, Amol Harsh, Arshia Sangwan, Sunita Chauhan, Sandeep Manjanna
Date: 2024-11-29 00:00:00
Tasks: Deep Reinforcement Learning, Navigate

This paper introduces SANGO (Socially Aware Navigation through Grouped Obstacles), a novel method that ensures socially appropriate behavior by dynamically grouping obstacles and adhering to social norms. Using deep reinforcement learning, SANGO trains agents to navigate complex environments leveraging the DBSCAN algorithm for obstacle clustering and Proximal Policy Optimization (PPO) for path planning. The proposed approach improves safety and social compliance by maintaining appropriate distances and reducing collision rates. Extensive experiments conducted in custom simulation environments demonstrate SANGO's superior performance in significantly reducing discomfort (by up to 83.5%), reducing collision rates (by up to 29.4%) and achieving higher successful navigation in dynamic and crowded scenarios. These findings highlight the potential of SANGO for real-world applications, paving the way for advanced socially adept robotic navigation systems.
Diffusion Models Meet Network Management: Improving Traffic Matrix Analysis with Diffusion-based Approach
Authors: Xinyu Yuan, Yan Qiao, Zhenchun Wei, Zeyu Zhang, Minyue Li, Pei Zhao, Rongyao Hu, Wenjing Li
Date: 2024-11-29 00:00:00
Tasks: Denoising, Management, Missing Values

Due to network operation and maintenance relying heavily on network traffic monitoring, traffic matrix analysis has been one of the most crucial issues for network management related tasks. However, it is challenging to reliably obtain the precise measurement in computer networks because of the high measurement cost, and the unavoidable transmission loss. Although some methods proposed in recent years allowed estimating network traffic from partial flow-level or link-level measurements, they often perform poorly for traffic matrix estimation nowadays. Despite strong assumptions like low-rank structure and the prior distribution, existing techniques are usually task-specific and tend to be significantly worse as modern network communication is extremely complicated and dynamic. To address the dilemma, this paper proposed a diffusion-based traffic matrix analysis framework named Diffusion-TM, which leverages problem-agnostic diffusion to notably elevate the estimation performance in both traffic distribution and accuracy. The novel framework not only takes advantage of the powerful generative ability of diffusion models to produce realistic network traffic, but also leverages the denoising process to unbiasedly estimate all end-to-end traffic in a plug-and-play manner under theoretical guarantee. Moreover, taking into account that compiling an intact traffic dataset is usually infeasible, we also propose a two-stage training scheme to make our framework be insensitive to missing values in the dataset. With extensive experiments with real-world datasets, we illustrate the effectiveness of Diffusion-TM on several tasks. Moreover, the results also demonstrate that our method can obtain promising results even with $5\%$ known values left in the datasets.
Random Feature Models with Learnable Activation Functions
Authors: Zailin Ma, Jiansheng Yang, Yaodong Yang
Date: 2024-11-29 00:00:00

Current random feature models typically rely on fixed activation functions, limiting their ability to capture diverse patterns in data. To address this, we introduce the Random Feature model with Learnable Activation Functions (RFLAF), a novel model that significantly enhances the expressivity and interpretability of traditional random feature (RF) models. We begin by studying the RF model with a single radial basis function, where we discover a new kernel and provide the first theoretical analysis on it. By integrating the basis functions with learnable weights, we show that RFLAF can represent a broad class of random feature models whose activation functions belong in $C_c(\mathbb{R})$. Theoretically, we prove that the model requires only about twice the parameter number compared to a traditional RF model to achieve the significant leap in expressivity. Experimentally, RFLAF demonstrates two key advantages: (1) it performs better across various tasks compared to traditional RF model with the same number of parameters, and (2) the optimized weights offer interpretability, as the learned activation function can be directly inferred from these weights. Our model paves the way for developing more expressive and interpretable frameworks within random feature models.
Multi-task CNN Behavioral Embedding Model For Transaction Fraud Detection
Authors: Bo Qu, Zhurong Wang, Minghao Gu, Daisuke Yagi, Yang Zhao, Yinan Shan, Frank Zahradnik
Date: 2024-11-29 00:00:00
Tasks: Fraud Detection, Inductive Bias

The burgeoning e-Commerce sector requires advanced solutions for the detection of transaction fraud. With an increasing risk of financial information theft and account takeovers, deep learning methods have become integral to the embedding of behavior sequence data in fraud detection. However, these methods often struggle to balance modeling capabilities and efficiency and incorporate domain knowledge. To address these issues, we introduce the multitask CNN behavioral Embedding Model for Transaction Fraud Detection. Our contributions include 1) introducing a single-layer CNN design featuring multirange kernels which outperform LSTM and Transformer models in terms of scalability and domain-focused inductive bias, and 2) the integration of positional encoding with CNN to introduce sequence-order signals enhancing overall performance, and 3) implementing multitask learning with randomly assigned label weights, thus removing the need for manual tuning. Testing on real-world data reveals our model's enhanced performance of downstream transaction models and comparable competitiveness with the Transformer Time Series (TST) model.
Autocorrelation Matters: Understanding the Role of Initialization Schemes for State Space Models
Authors: Fusheng Liu, Qianxiao Li
Date: 2024-11-29 00:00:00
Tasks: State Space Models

Current methods for initializing state space model (SSM) parameters primarily rely on the HiPPO framework \citep{gu2023how}, which is based on online function approximation with the SSM kernel basis. However, the HiPPO framework does not explicitly account for the effects of the temporal structures of input sequences on the optimization of SSMs. In this paper, we take a further step to investigate the roles of SSM initialization schemes by considering the autocorrelation of input sequences. Specifically, we: (1) rigorously characterize the dependency of the SSM timescale on sequence length based on sequence autocorrelation; (2) find that with a proper timescale, allowing a zero real part for the eigenvalues of the SSM state matrix mitigates the curse of memory while still maintaining stability at initialization; (3) show that the imaginary part of the eigenvalues of the SSM state matrix determines the conditioning of SSM optimization problems, and uncover an approximation-estimation tradeoff when training SSMs with a specific class of target functions.
Unsupervised Learning Approach to Anomaly Detection in Gravitational Wave Data
Authors: Ammar Fayad
Date: 2024-11-29 00:00:00
Tasks: Anomaly Detection, Time Series, Unsupervised Anomaly Detection

Gravitational waves (GW), predicted by Einstein's General Theory of Relativity, provide a powerful probe of astrophysical phenomena and fundamental physics. In this work, we propose an unsupervised anomaly detection method using variational autoencoders (VAEs) to analyze GW time-series data. By training on noise-only data, the VAE accurately reconstructs noise inputs while failing to reconstruct anomalies, such as GW signals, which results in measurable spikes in the reconstruction error. The method was applied to data from the LIGO H1 and L1 detectors. Evaluation on testing datasets containing both noise and GW events demonstrated reliable detection, achieving an area under the ROC curve (AUC) of 0.89. This study introduces VAEs as a robust, unsupervised approach for identifying anomalies in GW data, which offers a scalable framework for detecting known and potentially new phenomena in physics.
A Simple Sparse Matrix Vector Multiplication Approach to Padded Convolution
Authors: Zan Chaudhry
Date: 2024-11-29 00:00:00
Tasks: CPU, GPU

We introduce an algorithm for efficiently representing convolution with zero-padding and stride as a sparse transformation matrix, applied to a vectorized input through sparse matrix-vector multiplication (SpMV). We provide a theoretical contribution with an explicit expression for the number of non-zero multiplications in convolutions with stride and padding, offering insight into the potential for leveraging sparsity in convolution operations. A proof-of-concept implementation is presented in Python, demonstrating the performance of our method on both CPU and GPU architectures. This work contributes to the broader exploration of sparse matrix techniques in convolutional algorithms, with a particular focus on leveraging matrix multiplications for parallelization. Our findings lay the groundwork for future advancements in exploiting sparsity to improve the efficiency of convolution operations in fields such as machine learning and signal processing.