pwc-archive/papers-with-abstracts huggingface dataset:
Markovletics: Methods and A Novel Application for Learning Continuous-Time Markov Chain Mixtures
Authors: Fabian Spaeh, Charalampos E. Tsourakakis
Date: 2024-02-27 00:00:00

Sequential data naturally arises from user engagement on digital platforms like social media, music streaming services, and web navigation, encapsulating evolving user preferences and behaviors through continuous information streams. A notable unresolved query in stochastic processes is learning mixtures of continuous-time Markov chains (CTMCs). While there is progress in learning mixtures of discrete-time Markov chains with recovery guarantees [GKV16,ST23,KTT2023], the continuous scenario uncovers unique unexplored challenges. The intrigue in CTMC mixtures stems from their potential to model intricate continuous-time stochastic processes prevalent in various fields including social media, finance, and biology. In this study, we introduce a novel framework for exploring CTMCs, emphasizing the influence of observed trails' length and mixture parameters on problem regimes, which demands specific algorithms. Through thorough experimentation, we examine the impact of discretizing continuous-time trails on the learnability of the continuous-time mixture, given that these processes are often observed via discrete, resource-demanding observations. Our comparative analysis with leading methods explores sample complexity and the trade-off between the number of trails and their lengths, offering crucial insights for method selection in different problem instances. We apply our algorithms on an extensive collection of Lastfm's user-generated trails spanning three years, demonstrating the capability of our algorithms to differentiate diverse user preferences. We pioneer the use of CTMC mixtures on a basketball passing dataset to unveil intricate offensive tactics of NBA teams. This underscores the pragmatic utility and versatility of our proposed framework. All results presented in this study are replicable, and we provide the implementations to facilitate reproducibility.
Taming Nonconvex Stochastic Mirror Descent with General Bregman Divergence
Authors: Ilyas Fatkhullin, Niao He
Date: 2024-02-27 00:00:00

This paper revisits the convergence of Stochastic Mirror Descent (SMD) in the contemporary nonconvex optimization setting. Existing results for batch-free nonconvex SMD restrict the choice of the distance generating function (DGF) to be differentiable with Lipschitz continuous gradients, thereby excluding important setups such as Shannon entropy. In this work, we present a new convergence analysis of nonconvex SMD supporting general DGF, that overcomes the above limitations and relies solely on the standard assumptions. Moreover, our convergence is established with respect to the Bregman Forward-Backward envelope, which is a stronger measure than the commonly used squared norm of gradient mapping. We further extend our results to guarantee high probability convergence under sub-Gaussian noise and global convergence under the generalized Bregman Proximal Polyak-{\L}ojasiewicz condition. Additionally, we illustrate the advantages of our improved SMD theory in various nonconvex machine learning tasks by harnessing nonsmooth DGFs. Notably, in the context of nonconvex differentially private (DP) learning, our theory yields a simple algorithm with a (nearly) dimension-independent utility bound. For the problem of training linear neural networks, we develop provably convergent stochastic algorithms.
The SMART approach to instance-optimal online learning
Authors: Siddhartha Banerjee, Alankrita Bhatt, Christina Lee Yu
Date: 2024-02-27 00:00:00

We devise an online learning algorithm -- titled Switching via Monotone Adapted Regret Traces (SMART) -- that adapts to the data and achieves regret that is instance optimal, i.e., simultaneously competitive on every input sequence compared to the performance of the follow-the-leader (FTL) policy and the worst case guarantee of any other input policy. We show that the regret of the SMART policy on any input sequence is within a multiplicative factor $e/(e-1) \approx 1.58$ of the smaller of: 1) the regret obtained by FTL on the sequence, and 2) the upper bound on regret guaranteed by the given worst-case policy. This implies a strictly stronger guarantee than typical `best-of-both-worlds' bounds as the guarantee holds for every input sequence regardless of how it is generated. SMART is simple to implement as it begins by playing FTL and switches at most once during the time horizon to the worst-case algorithm. Our approach and results follow from an operational reduction of instance optimal online learning to competitive analysis for the ski-rental problem. We complement our competitive ratio upper bounds with a fundamental lower bound showing that over all input sequences, no algorithm can get better than a $1.43$-fraction of the minimum regret achieved by FTL and the minimax-optimal policy. We also present a modification of SMART that combines FTL with a ``small-loss" algorithm to achieve instance optimality between the regret of FTL and the small loss regret bound.
Towards a Digital Twin Framework in Additive Manufacturing: Machine Learning and Bayesian Optimization for Time Series Process Optimization
Authors: Vispi Karkaria, Anthony Goeckner, Rujing Zha, Jie Chen, Jianjing Zhang, Qi Zhu, Jian Cao, Robert X. Gao, Wei Chen
Date: 2024-02-27 00:00:00
Tasks: Bayesian Inference, Bayesian Optimization, Time Series

Laser-directed-energy deposition (DED) offers advantages in additive manufacturing (AM) for creating intricate geometries and material grading. Yet, challenges like material inconsistency and part variability remain, mainly due to its layer-wise fabrication. A key issue is heat accumulation during DED, which affects the material microstructure and properties. While closed-loop control methods for heat management are common in DED research, few integrate real-time monitoring, physics-based modeling, and control in a unified framework. Our work presents a digital twin (DT) framework for real-time predictive control of DED process parameters to meet specific design objectives. We develop a surrogate model using Long Short-Term Memory (LSTM)-based machine learning with Bayesian Inference to predict temperatures in DED parts. This model predicts future temperature states in real time. We also introduce Bayesian Optimization (BO) for Time Series Process Optimization (BOTSPO), based on traditional BO but featuring a unique time series process profile generator with reduced dimensions. BOTSPO dynamically optimizes processes, identifying optimal laser power profiles to attain desired mechanical properties. The established process trajectory guides online optimizations, aiming to enhance performance. This paper outlines the digital twin framework's components, promoting its integration into a comprehensive system for AM.
Understanding Neural Network Binarization with Forward and Backward Proximal Quantizers
Authors: Yiwei Lu, YaoLiang Yu, Xinlin Li, Vahid Partovi Nia
Date: 2024-02-27 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Binarization, image-classification, Image Classification

In neural network binarization, BinaryConnect (BC) and its variants are considered the standard. These methods apply the sign function in their forward pass and their respective gradients are backpropagated to update the weights. However, the derivative of the sign function is zero whenever defined, which consequently freezes training. Therefore, implementations of BC (e.g., BNN) usually replace the derivative of sign in the backward computation with identity or other approximate gradient alternatives. Although such practice works well empirically, it is largely a heuristic or ''training trick.'' We aim at shedding some light on these training tricks from the optimization perspective. Building from existing theory on ProxConnect (PC, a generalization of BC), we (1) equip PC with different forward-backward quantizers and obtain ProxConnect++ (PC++) that includes existing binarization techniques as special cases; (2) derive a principled way to synthesize forward-backward quantizers with automatic theoretical guarantees; (3) illustrate our theory by proposing an enhanced binarization algorithm BNN++; (4) conduct image classification experiments on CNNs and vision transformers, and empirically verify that BNN++ generally achieves competitive results on binarizing these models.
Federated Learning for Estimating Heterogeneous Treatment Effects
Authors: Disha Makhija, Joydeep Ghosh, Yejin Kim
Date: 2024-02-27 00:00:00
Tasks: Decision Making, Diversity, Federated Learning, Multi-Task Learning

Machine learning methods for estimating heterogeneous treatment effects (HTE) facilitate large-scale personalized decision-making across various domains such as healthcare, policy making, education, and more. Current machine learning approaches for HTE require access to substantial amounts of data per treatment, and the high costs associated with interventions makes centrally collecting so much data for each intervention a formidable challenge. To overcome this obstacle, in this work, we propose a novel framework for collaborative learning of HTE estimators across institutions via Federated Learning. We show that even under a diversity of interventions and subject populations across clients, one can jointly learn a common feature representation, while concurrently and privately learning the specific predictive functions for outcomes under distinct interventions across institutions. Our framework and the associated algorithm are based on this insight, and leverage tabular transformers to map multiple input data to feature representations which are then used for outcome prediction via multi-task learning. We also propose a novel way of federated training of personalised transformers that can work with heterogeneous input feature spaces. Experimental results on real-world clinical trial data demonstrate the effectiveness of our method.
Transfer Learning Bayesian Optimization to Design Competitor DNA Molecules for Use in Diagnostic Assays
Authors: Ruby Sedgwick, John P. Goertz, Molly M. Stevens, Ruth Misener, Mark van der Wilk
Date: 2024-02-27 00:00:00
Tasks: Bayesian Optimization, Diagnostic, Transfer Learning

With the rise in engineered biomolecular devices, there is an increased need for tailor-made biological sequences. Often, many similar biological sequences need to be made for a specific application meaning numerous, sometimes prohibitively expensive, lab experiments are necessary for their optimization. This paper presents a transfer learning design of experiments workflow to make this development feasible. By combining a transfer learning surrogate model with Bayesian optimization, we show how the total number of experiments can be reduced by sharing information between optimization tasks. We demonstrate the reduction in the number of experiments using data from the development of DNA competitors for use in an amplification-based diagnostic assay. We use cross-validation to compare the predictive accuracy of different transfer learning models, and then compare the performance of the models for both single objective and penalized optimization tasks.
Real-time Low-latency Music Source Separation using Hybrid Spectrogram-TasNet
Authors: Satvik Venkatesh, Arthur Benilov, Philip Coleman, Frederic Roskam
Date: 2024-02-27 00:00:00
Tasks: Music Source Separation

There have been significant advances in deep learning for music demixing in recent years. However, there has been little attention given to how these neural networks can be adapted for real-time low-latency applications, which could be helpful for hearing aids, remixing audio streams and live shows. In this paper, we investigate the various challenges involved in adapting current demixing models in the literature for this use case. Subsequently, inspired by the Hybrid Demucs architecture, we propose the Hybrid Spectrogram Time-domain Audio Separation Network HS-TasNet, which utilises the advantages of spectral and waveform domains. For a latency of 23 ms, the HS-TasNet obtains an overall signal-to-distortion ratio (SDR) of 4.65 on the MusDB test set, and increases to 5.55 with additional training data. These results demonstrate the potential of efficient demixing for real-time low-latency music applications.
RAVEL: Evaluating Interpretability Methods on Disentangling Language Model Representations
Authors: Jing Huang, Zhengxuan Wu, Christopher Potts, Mor Geva, Atticus Geiger
Date: 2024-02-27 00:00:00
Tasks: Attribute, Language Modeling, Language Modelling

Individual neurons participate in the representation of multiple high-level concepts. To what extent can different interpretability methods successfully disentangle these roles? To help address this question, we introduce RAVEL (Resolving Attribute-Value Entanglements in Language Models), a dataset that enables tightly controlled, quantitative comparisons between a variety of existing interpretability methods. We use the resulting conceptual framework to define the new method of Multi-task Distributed Alignment Search (MDAS), which allows us to find distributed representations satisfying multiple causal criteria. With Llama2-7B as the target language model, MDAS achieves state-of-the-art results on RAVEL, demonstrating the importance of going beyond neuron-level analyses to identify features distributed across activations. We release our benchmark at https://github.com/explanare/ravel.
Gradient-based Discrete Sampling with Automatic Cyclical Scheduling
Authors: Patrick Pynadath, Riddhiman Bhattacharya, Arun Hariharan, Ruqi Zhang
Date: 2024-02-27 00:00:00
Tasks: Scheduling

Discrete distributions, particularly in high-dimensional deep models, are often highly multimodal due to inherent discontinuities. While gradient-based discrete sampling has proven effective, it is susceptible to becoming trapped in local modes due to the gradient information. To tackle this challenge, we propose an automatic cyclical scheduling, designed for efficient and accurate sampling in multimodal discrete distributions. Our method contains three key components: (1) a cyclical step size schedule where large steps discover new modes and small steps exploit each mode; (2) a cyclical balancing schedule, ensuring "balanced" proposals for given step sizes and high efficiency of the Markov chain; and (3) an automatic tuning scheme for adjusting the hyperparameters in the cyclical schedules, allowing adaptability across diverse datasets with minimal tuning. We prove the non-asymptotic convergence and inference guarantee for our method in general discrete distributions. Extensive experiments demonstrate the superiority of our method in sampling complex multimodal discrete distributions.
Learning reduced-order Quadratic-Linear models in Process Engineering using Operator Inference
Authors: Ion Victor Gosea, Luisa Peterson, Pawan Goyal, Jens Bremer, Kai Sundmacher, Peter Benner
Date: 2024-02-27 00:00:00

In this work, we address the challenge of efficiently modeling dynamical systems in process engineering. We use reduced-order model learning, specifically operator inference. This is a non-intrusive, data-driven method for learning dynamical systems from time-domain data. The application in our study is carbon dioxide methanation, an important reaction within the Power-to-X framework, to demonstrate its potential. The numerical results show the ability of the reduced-order models constructed with operator inference to provide a reduced yet accurate surrogate solution. This represents an important milestone towards the implementation of fast and reliable digital twin architectures.
Geometric Deep Learning for Computer-Aided Design: A Survey
Authors: Negar Heidari, Alexandros Iosifidis
Date: 2024-02-27 00:00:00
Tasks: Deep Learning, Survey

Geometric Deep Learning techniques have become a transformative force in the field of Computer-Aided Design (CAD), and have the potential to revolutionize how designers and engineers approach and enhance the design process. By harnessing the power of machine learning-based methods, CAD designers can optimize their workflows, save time and effort while making better informed decisions, and create designs that are both innovative and practical. The ability to process the CAD designs represented by geometric data and to analyze their encoded features enables the identification of similarities among diverse CAD models, the proposition of alternative designs and enhancements, and even the generation of novel design alternatives. This survey offers a comprehensive overview of learning-based methods in computer-aided design across various categories, including similarity analysis and retrieval, 2D and 3D CAD model synthesis, and CAD generation from point clouds. Additionally, it provides a complete list of benchmark datasets and their characteristics, along with open-source codes that have propelled research in this domain. The final discussion delves into the challenges prevalent in this field, followed by potential future research directions in this rapidly evolving field.
Outlier-Detection for Reactive Machine Learned Potential Energy Surfaces
Authors: Luis Itza Vazquez-Salazar, Silvan Käser, Markus Meuwly
Date: 2024-02-27 00:00:00
Tasks: Outlier Detection, Uncertainty Quantification

Uncertainty quantification (UQ) to detect samples with large expected errors (outliers) is applied to reactive molecular potential energy surfaces (PESs). Three methods - Ensembles, Deep Evidential Regression (DER), and Gaussian Mixture Models (GMM) - were applied to the H-transfer reaction between ${\it syn-}$Criegee and vinyl hydroxyperoxide. The results indicate that ensemble models provide the best results for detecting outliers, followed by GMM. For example, from a pool of 1000 structures with the largest uncertainty, the detection quality for outliers is $\sim 90$ \% and $\sim 50$ \%, respectively, if 25 or 1000 structures with large errors are sought. On the contrary, the limitations of the statistical assumptions of DER greatly impacted its prediction capabilities. Finally, a structure-based indicator was found to be correlated with large average error, which may help to rapidly classify new structures into those that provide an advantage for refining the neural network.
Securing Reliability: A Brief Overview on Enhancing In-Context Learning for Foundation Models
Authors: Yunpeng Huang, Yaonan Gu, Jingwei Xu, Zhihong Zhu, Zhaorun Chen, Xiaoxing Ma
Date: 2024-02-27 00:00:00
Tasks: Hallucination, In-Context Learning

As foundation models (FMs) continue to shape the landscape of AI, the in-context learning (ICL) paradigm thrives but also encounters issues such as toxicity, hallucination, disparity, adversarial vulnerability, and inconsistency. Ensuring the reliability and responsibility of FMs is crucial for the sustainable development of the AI ecosystem. In this concise overview, we investigate recent advancements in enhancing the reliability and trustworthiness of FMs within ICL frameworks, focusing on four key methodologies, each with its corresponding subgoals. We sincerely hope this paper can provide valuable insights for researchers and practitioners endeavoring to build safe and dependable FMs and foster a stable and consistent ICL environment, thereby unlocking their vast potential.
Multi-Agent Deep Reinforcement Learning for Distributed Satellite Routing
Authors: Federico Lozano-Cuadra, Beatriz Soret
Date: 2024-02-27 00:00:00
Tasks: Decision Making, Deep Reinforcement Learning, reinforcement-learning, Reinforcement Learning

This paper introduces a Multi-Agent Deep Reinforcement Learning (MA-DRL) approach for routing in Low Earth Orbit Satellite Constellations (LSatCs). Each satellite is an independent decision-making agent with a partial knowledge of the environment, and supported by feedback received from the nearby agents. Building on our previous work that introduced a Q-routing solution, the contribution of this paper is to extend it to a deep learning framework able to quickly adapt to the network and traffic changes, and based on two phases: (1) An offline exploration learning phase that relies on a global Deep Neural Network (DNN) to learn the optimal paths at each possible position and congestion level; (2) An online exploitation phase with local, on-board, pre-trained DNNs. Results show that MA-DRL efficiently learns optimal routes offline that are then loaded for an efficient distributed routing online.
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations
Authors: Raul P. Pelaez, Guillem Simeon, Raimondas Galvelis, Antonio Mirarchi, Peter Eastman, Stefan Doerr, Philipp Thölke, Thomas E. Markland, Gianni de Fabritiis
Date: 2024-02-27 00:00:00
Tasks: Computational Efficiency

Achieving a balance between computational speed, prediction accuracy, and universal applicability in molecular simulations has been a persistent challenge. This paper presents substantial advancements in the TorchMD-Net software, a pivotal step forward in the shift from conventional force fields to neural network-based potentials. The evolution of TorchMD-Net into a more comprehensive and versatile framework is highlighted, incorporating cutting-edge architectures such as TensorNet. This transformation is achieved through a modular design approach, encouraging customized applications within the scientific community. The most notable enhancement is a significant improvement in computational efficiency, achieving a very remarkable acceleration in the computation of energy and forces for TensorNet models, with performance gains ranging from 2-fold to 10-fold over previous iterations. Other enhancements include highly optimized neighbor search algorithms that support periodic boundary conditions and the smooth integration with existing molecular dynamics frameworks. Additionally, the updated version introduces the capability to integrate physical priors, further enriching its application spectrum and utility in research. The software is available at https://github.com/torchmd/torchmd-net.
Confidence-Aware Multi-Field Model Calibration
Authors: Yuang Zhao, Chuhan Wu, Qinglin Jia, Hong Zhu, Jia Yan, Libin Zong, Linxuan Zhang, Zhenhua Dong, Muyu Zhang
Date: 2024-02-27 00:00:00
Tasks: model

Accurately predicting the probabilities of user feedback, such as clicks and conversions, is critical for advertisement ranking and bidding. However, there often exist unwanted mismatches between predicted probabilities and true likelihoods due to the rapid shift of data distributions and intrinsic model biases. Calibration aims to address this issue by post-processing model predictions, and field-aware calibration can adjust model output on different feature field values to satisfy fine-grained advertising demands. Unfortunately, the observed samples corresponding to certain field values can be seriously limited to make confident calibrations, which may yield bias amplification and online disturbance. In this paper, we propose a confidence-aware multi-field calibration method, which adaptively adjusts the calibration intensity based on confidence levels derived from sample statistics. It also utilizes multiple fields for joint model calibration according to their importance to mitigate the impact of data sparsity on a single field. Extensive offline and online experiments show the superiority of our method in boosting advertising performance and reducing prediction deviations.