pwc-archive/papers-with-abstracts huggingface dataset:
Implicit High-Order Moment Tensor Estimation and Learning Latent Variable Models
Authors: Ilias Diakonikolas, Daniel M. Kane
Date: 2024-11-23 00:00:00
Tasks: Density Estimation, PAC learning, parameter estimation

We study the task of learning latent-variable models. A common algorithmic technique for this task is the method of moments. Unfortunately, moment-based approaches are hampered by the fact that the moment tensors of super-constant degree cannot even be written down in polynomial time. Motivated by such learning applications, we develop a general efficient algorithm for {\em implicit moment tensor computation}. Our framework generalizes the work of~\cite{LL21-opt} which developed an efficient algorithm for the specific moment tensors that arise in clustering mixtures of spherical Gaussians. By leveraging our implicit moment estimation algorithm, we obtain the first $\mathrm{poly}(d, k)$-time learning algorithms for the following models. * {\bf Mixtures of Linear Regressions} We give a $\mathrm{poly}(d, k, 1/\epsilon)$-time algorithm for this task, where $\epsilon$ is the desired error. * {\bf Mixtures of Spherical Gaussians} For density estimation, we give a $\mathrm{poly}(d, k, 1/\epsilon)$-time learning algorithm, where $\epsilon$ is the desired total variation error, under the condition that the means lie in a ball of radius $O(\sqrt{\log k})$. For parameter estimation, we give a $\mathrm{poly}(d, k, 1/\epsilon)$-time algorithm under the {\em optimal} mean separation of $\Omega(\log^{1/2}(k/\epsilon))$. * {\bf Positive Linear Combinations of Non-Linear Activations} We give a general algorithm for this task with complexity $\mathrm{poly}(d, k) g(\epsilon)$, where $\epsilon$ is the desired error and the function $g$ depends on the Hermite concentration of the target class of functions. Specifically, for positive linear combinations of ReLU activations, our algorithm has complexity $\mathrm{poly}(d, k) 2^{\mathrm{poly}(1/\epsilon)}$.
Enabling Efficient Serverless Inference Serving for LLM (Large Language Model) in the Cloud
Authors: Himel Ghosh
Date: 2024-11-23 00:00:00
Tasks: GPU, Language Modeling, Language Modelling, Large Language Model

This review report discusses the cold start latency in serverless inference and existing solutions. It particularly reviews the ServerlessLLM method, a system designed to address the cold start problem in serverless inference for large language models. Traditional serverless approaches struggle with high latency due to the size of LLM checkpoints and the overhead of initializing GPU resources. ServerlessLLM introduces a multitier checkpoint loading system, leveraging underutilized GPU memory and storage to reduce startup times by 6--8x compared to existing methods. It also proposes live inference migration and a startup-time-optimized model scheduler, ensuring efficient resource allocation and minimizing delays. This system significantly improves performance and scalability in serverless environments for LLM workloads. Besides ServerlessLLM, several other methods from recent research literature, including Rainbowcake, are reviewed in this paper. Further discussions explore how FaaS providers tackle cold starts and the possible future scopes.
Improving Next Tokens via Second-Last Predictions with Generate and Refine
Authors: Johannes Schneider
Date: 2024-11-23 00:00:00
Tasks: Decoder

Autoregressive language models like GPT aim at predicting next tokens, while autoencoding models such as BERT are trained on tasks such as predicting masked tokens. We train a decoder only architecture for predicting the second last token for a sequence of tokens. Our approach yields higher computational training efficiency than BERT-style models by employing a structured deterministic approach towards masking tokens. We use our model to improve the next token predictions of a standard GPT by combining both predictions in a ``generate-then-refine'' approach. We show on different variants of GPT-2 and different datasets that (not unexpectedly) second last token predictions are much more accurate, i.e., more than 15\% higher accuracy than ordinary next token predictors. The ``generate-then-refine'' approach also demonstrates notable improvements in next-token predictions, yielding smaller yet consistent and significant gains.
Circuit design in biology and machine learning. II. Anomaly detection
Authors: Steven A. Frank
Date: 2024-11-23 00:00:00
Tasks: Anomaly Classification, Anomaly Detection, Decision Making, Dimensionality Reduction

Anomaly detection is a well-established field in machine learning, identifying observations that deviate from typical patterns. The principles of anomaly detection could enhance our understanding of how biological systems recognize and respond to atypical environmental inputs. However, this approach has received limited attention in analyses of cellular and physiological circuits. This study builds on machine learning techniques -- such as dimensionality reduction, boosted decision trees, and anomaly classification -- to develop a conceptual framework for biological circuits. One problem is that machine learning circuits tend to be unrealistically large for use by cellular and physiological systems. I therefore focus on minimal circuits inspired by machine learning concepts, reduced to cellular scale. Through illustrative models, I demonstrate that small circuits can provide useful classification of anomalies. The analysis also shows how principles from machine learning -- such as temporal and atemporal anomaly detection, multivariate signal integration, and hierarchical decision-making cascades -- can inform hypotheses about the design and evolution of cellular circuits. This interdisciplinary approach enhances our understanding of cellular circuits and highlights the universal nature of computational strategies across biological and artificial systems.
MC-NEST -- Enhancing Mathematical Reasoning in Large Language Models with a Monte Carlo Nash Equilibrium Self-Refine Tree
Authors: Gollam Rabby, Farhana Keya, Parvez Zamil, Sören Auer
Date: 2024-11-23 00:00:00
Tasks: Decision Making, Mathematical Reasoning

Mathematical reasoning has proven to be a critical yet challenging task for large language models (LLMs), as they often struggle with complex multi-step problems. To address these limitations, we introduce the Monte Carlo Nash Equilibrium Self-Refine Tree (MC-NEST) algorithm, an enhancement of the Monte Carlo Tree Self-Refine (MCTSr) approach. By integrating Nash Equilibrium strategies with LLM-based self-refinement and self-evaluation processes, MC-NEST aims to improve decision-making for complex mathematical reasoning tasks. This method ensures balanced exploration and exploitation of potential solutions, leveraging Upper Confidence Bound (UCT) scores and various selection policies. Through iterative critique and refinement, MC-NEST enhances the reasoning capabilities of LLMs, particularly for problems requiring strategic decision-making. Comparative analysis reveals that GPT-4o, equipped with MC-NEST using an Importance Sampling Policy, achieved superior accuracy in domains such as Number Theory and Geometry. These results suggest that both LLMs GPT-4o and Phi-3-mini can benefit from MC-NEST, with iterative self-refinement proving especially effective in expanding the reasoning capacity and problem-solving performance of LLMs. We evaluate the effectiveness of MC-NEST on challenging Olympiad-level benchmarks, demonstrating its potential to significantly boost complex mathematical reasoning performance in LLMs.
Safe PDE Boundary Control with Neural Operators
Authors: Hanjiang Hu, Changliu Liu
Date: 2024-11-23 00:00:00

The physical world dynamics are generally governed by underlying partial differential equations (PDEs) with unknown analytical forms in science and engineering problems. Neural network based data-driven approaches have been heavily studied in simulating and solving PDE problems in recent years, but it is still challenging to move forward from understanding to controlling the unknown PDE dynamics. PDE boundary control instantiates a simplified but important problem by only focusing on PDE boundary conditions as the control input and output. However, current model-free PDE controllers cannot ensure the boundary output satisfies some given user-specified safety constraint. To this end, we propose a safety filtering framework to guarantee the boundary output stays within the safe set for current model-free controllers. Specifically, we first introduce a neural boundary control barrier function (BCBF) to ensure the feasibility of the trajectory-wise constraint satisfaction of boundary output. Based on the neural operator modeling the transfer function from boundary control input to output trajectories, we show that the change in the BCBF depends linearly on the change in input boundary, so quadratic programming-based safety filtering can be done for pre-trained model-free controllers. Extensive experiments under challenging hyperbolic, parabolic and Navier-Stokes PDE dynamics environments validate the plug-and-play effectiveness of the proposed method by achieving better general performance and boundary constraint satisfaction compared to the vanilla and constrained model-free controller baselines. The code is available at https://github.com/intelligent-control-lab/safe-pde-control.
Learning state and proposal dynamics in state-space models using differentiable particle filters and neural networks
Authors: Benjamin Cox, Santiago Segarra, Victor Elvira
Date: 2024-11-23 00:00:00
Tasks: State Space Models

State-space models are a popular statistical framework for analysing sequential data. Within this framework, particle filters are often used to perform inference on non-linear state-space models. We introduce a new method, StateMixNN, that uses a pair of neural networks to learn the proposal distribution and transition distribution of a particle filter. Both distributions are approximated using multivariate Gaussian mixtures. The component means and covariances of these mixtures are learnt as outputs of learned functions. Our method is trained targeting the log-likelihood, thereby requiring only the observation series, and combines the interpretability of state-space models with the flexibility and approximation power of artificial neural networks. The proposed method significantly improves recovery of the hidden state in comparison with the state-of-the-art, showing greater improvement in highly non-linear scenarios.
Trans-Glasso: A Transfer Learning Approach to Precision Matrix Estimation
Authors: Boxin Zhao, Cong Ma, Mladen Kolar
Date: 2024-11-23 00:00:00
Tasks: Multi-Task Learning, Transfer Learning

Precision matrix estimation is essential in various fields, yet it is challenging when samples for the target study are limited. Transfer learning can enhance estimation accuracy by leveraging data from related source studies. We propose Trans-Glasso, a two-step transfer learning method for precision matrix estimation. First, we obtain initial estimators using a multi-task learning objective that captures shared and unique features across studies. Then, we refine these estimators through differential network estimation to adjust for structural differences between the target and source precision matrices. Under the assumption that most entries of the target precision matrix are shared with source matrices, we derive non-asymptotic error bounds and show that Trans-Glasso achieves minimax optimality under certain conditions. Extensive simulations demonstrate Trans Glasso's superior performance compared to baseline methods, particularly in small-sample settings. We further validate Trans-Glasso in applications to gene networks across brain tissues and protein networks for various cancer subtypes, showcasing its effectiveness in biological contexts. Additionally, we derive the minimax optimal rate for differential network estimation, representing the first such guarantee in this area.
Accelerated Hydration Site Localization and Thermodynamic Profiling
Authors: Florian B. Hinz, Matthew R. Masters, Julia N. Kieu, Amr H. Mahmoud, Markus A. Lill
Date: 2024-11-23 00:00:00

Water plays a fundamental role in the structure and function of proteins and other biomolecules. The thermodynamic profile of water molecules surrounding a protein are critical for ligand binding and recognition. Therefore, identifying the location and thermodynamic behavior of relevant water molecules is important for generating and optimizing lead compounds for affinity and selectivity to a given target. Computational methods have been developed to identify these hydration sites, but are largely limited to simplified models that fail to capture multi-body interactions, or dynamics-based methods that rely on extensive sampling. Here we present a method for fast and accurate localization and thermodynamic profiling of hydration sites for protein structures. The method is based on a geometric deep neural network trained on a large, novel dataset of explicit water molecular dynamics simulations. We confirm the accuracy and robustness of our model on experimental data and demonstrate it's utility on several case studies.
A Scalable Approach to Covariate and Concept Drift Management via Adaptive Data Segmentation
Authors: Vennela Yarabolu, Govind Waghmare, Sonia Gupta, Siddhartha Asthana
Date: 2024-11-23 00:00:00
Tasks: Management

In many real-world applications, continuous machine learning (ML) systems are crucial but prone to data drift, a phenomenon where discrepancies between historical training data and future test data lead to significant performance degradation and operational inefficiencies. Traditional drift adaptation methods typically update models using ensemble techniques, often discarding drifted historical data, and focus primarily on either covariate drift or concept drift. These methods face issues such as high resource demands, inability to manage all types of drifts effectively, and neglecting the valuable context that historical data can provide. We contend that explicitly incorporating drifted data into the model training process significantly enhances model accuracy and robustness. This paper introduces an advanced framework that integrates the strengths of data-centric approaches with adaptive management of both covariate and concept drift in a scalable and efficient manner. Our framework employs sophisticated data segmentation techniques to identify optimal data batches that accurately reflect test data patterns. These data batches are then utilized for training on test data, ensuring that the models remain relevant and accurate over time. By leveraging the advantages of both data segmentation and scalable drift management, our solution ensures robust model accuracy and operational efficiency in large-scale ML deployments. It also minimizes resource consumption and computational overhead by selecting and utilizing relevant data subsets, leading to significant cost savings. Experimental results on classification task on real-world and synthetic datasets show our approach improves model accuracy while reducing operational costs and latency. This practical solution overcomes inefficiencies in current methods, providing a robust, adaptable, and scalable approach.
From Complexity to Parsimony: Integrating Latent Class Analysis to Uncover Multimodal Learning Patterns in Collaborative Learning
Authors: Lixiang Yan, Dragan Gašević, Linxuan Zhao, Vanessa Echeverria, Yueqiao Jin, Roberto Martinez-Maldonado
Date: 2024-11-23 00:00:00

Multimodal Learning Analytics (MMLA) leverages advanced sensing technologies and artificial intelligence to capture complex learning processes, but integrating diverse data sources into cohesive insights remains challenging. This study introduces a novel methodology for integrating latent class analysis (LCA) within MMLA to map monomodal behavioural indicators into parsimonious multimodal ones. Using a high-fidelity healthcare simulation context, we collected positional, audio, and physiological data, deriving 17 monomodal indicators. LCA identified four distinct latent classes: Collaborative Communication, Embodied Collaboration, Distant Interaction, and Solitary Engagement, each capturing unique monomodal patterns. Epistemic network analysis compared these multimodal indicators with the original monomodal indicators and found that the multimodal approach was more parsimonious while offering higher explanatory power regarding students' task and collaboration performances. The findings highlight the potential of LCA in simplifying the analysis of complex multimodal data while capturing nuanced, cross-modality behaviours, offering actionable insights for educators and enhancing the design of collaborative learning interventions. This study proposes a pathway for advancing MMLA, making it more parsimonious and manageable, and aligning with the principles of learner-centred education.
Haar-Laplacian for directed graphs
Authors: Theodor-Adrian Badea, Bogdan Dumitrescu
Date: 2024-11-23 00:00:00
Tasks: Denoising, Graph Learning

This paper introduces a novel Laplacian matrix aiming to enable the construction of spectral convolutional networks and to extend the signal processing applications for directed graphs. Our proposal is inspired by a Haar-like transformation and produces a Hermitian matrix which is not only in one-to-one relation with the adjacency matrix, preserving both direction and weight information, but also enjoys desirable additional properties like scaling robustness, sensitivity, continuity, and directionality. We take a theoretical standpoint and support the conformity of our approach with the spectral graph theory. Then, we address two use-cases: graph learning (by introducing HaarNet, a spectral graph convolutional network built with our Haar-Laplacian) and graph signal processing. We show that our approach gives better results in applications like weight prediction and denoising on directed graphs.
Risk Management with Feature-Enriched Generative Adversarial Networks (FE-GAN)
Authors: Ling Chen
Date: 2024-11-23 00:00:00
Tasks: Generative Adversarial Network, Management

This paper investigates the application of Feature-Enriched Generative Adversarial Networks (FE-GAN) in financial risk management, with a focus on improving the estimation of Value at Risk (VaR) and Expected Shortfall (ES). FE-GAN enhances existing GANs architectures by incorporating an additional input sequence derived from preceding data to improve model performance. Two specialized GANs models, the Wasserstein Generative Adversarial Network (WGAN) and the Tail Generative Adversarial Network (Tail-GAN), were evaluated under the FE-GAN framework. The results demonstrate that FE-GAN significantly outperforms traditional architectures in both VaR and ES estimation. Tail-GAN, leveraging its task-specific loss function, consistently outperforms WGAN in ES estimation, while both models exhibit similar performance in VaR estimation. Despite these promising results, the study acknowledges limitations, including reliance on highly correlated temporal data and restricted applicability to other domains. Future research directions include exploring alternative input generation methods, dynamic forecasting models, and advanced neural network architectures to further enhance GANs-based financial risk estimation.
Scaling Structure Aware Virtual Screening to Billions of Molecules with SPRINT
Authors: Andrew T. McNutt, Abhinav K. Adduri, Caleb N. Ellington, Monica T. Dayao, Eric P. Xing, Hosein Mohimani, David R. Koes
Date: 2024-11-23 00:00:00
Tasks: Drug Discovery, Molecular Docking

Virtual screening of small molecules against protein targets can accelerate drug discovery and development by predicting drug-target interactions (DTIs). However, structure-based methods like molecular docking are too slow to allow for broad proteome-scale screens, limiting their application in screening for off-target effects or new molecular mechanisms. Recently, vector-based methods using protein language models (PLMs) have emerged as a complementary approach that bypasses explicit 3D structure modeling. Here, we develop SPRINT, a vector-based approach for screening entire chemical libraries against whole proteomes for DTIs and novel mechanisms of action. SPRINT improves on prior work by using a self-attention based architecture and structure-aware PLMs to learn drug-target co-embeddings for binder prediction, search, and retrieval. SPRINT achieves SOTA enrichment factors in virtual screening on LIT-PCBA, DTI classification benchmarks, and binding affinity prediction benchmarks, while providing interpretability in the form of residue-level attention maps. In addition to being both accurate and interpretable, SPRINT is ultra-fast: querying the whole human proteome against the ENAMINE Real Database (6.7B drugs) for the 100 most likely binders per protein takes 16 minutes. SPRINT promises to enable virtual screening at an unprecedented scale, opening up new opportunities for in silico drug repurposing and development. SPRINT is available on the web as ColabScreen: https://bit.ly/colab-screen
ML-SPEAK: A Theory-Guided Machine Learning Method for Studying and Predicting Conversational Turn-taking Patterns
Authors: Lisa R. O'Bryan, Madeline Navarro, Juan Segundo Hevia, Santiago Segarra
Date: 2024-11-23 00:00:00

Predicting team dynamics from personality traits remains a fundamental challenge for the psychological sciences and team-based organizations. Understanding how team composition generates team processes can significantly advance team-based research along with providing practical guidelines for team staffing and training. Although the Input-Process-Output (IPO) model has been useful for studying these connections, the complex nature of team member interactions demands a more dynamic approach. We develop a computational model of conversational turn-taking within self-organized teams that can provide insight into the relationships between team member personality traits and team communication dynamics. We focus on turn-taking patterns between team members, independent of content, which can significantly influence team emergent states and outcomes while being objectively measurable and quantifiable. As our model is trained on conversational data from teams of given trait compositions, it can learn the relationships between individual traits and speaking behaviors and predict group-wide patterns of communication based on team trait composition alone. We first evaluate the performance of our model using simulated data and then apply it to real-world data collected from self-organized student teams. In comparison to baselines, our model is more accurate at predicting speaking turn sequences and can reveal new relationships between team member traits and their communication patterns. Our approach offers a more data-driven and dynamic understanding of team processes. By bridging the gap between individual personality traits and team communication patterns, our model has the potential to inform theories of team processes and provide powerful insights into optimizing team staffing and training.