pwc-archive/papers-with-abstracts huggingface dataset:
Open-Source High-Speed Flight Surrogate Modeling Framework
Authors: Tyler E. Korenyi-Both, Nathan J. Falkiewicz, Matthew C. Jones
Date: 2024-11-06 00:00:00

High-speed flight vehicles, which travel much faster than the speed of sound, are crucial for national defense and space exploration. However, accurately predicting their behavior under numerous, varied flight conditions is a challenge and often prohibitively expensive. The proposed approach involves creating smarter, more efficient machine learning models (also known as surrogate models or meta models) that can fuse data generated from a variety of fidelity levels -- to include engineering methods, simulation, wind tunnel, and flight test data -- to make more accurate predictions. These models are able to move the bulk of the computation from high performance computing (HPC) to single user machines (laptop, desktop, etc.). The project builds upon previous work but introduces code improvements and an informed perspective on the direction of the field. The new surrogate modeling framework is now modular and, by design, broadly applicable to many modeling problems. The new framework also has a more robust automatic hyperparameter tuning capability and abstracts away most of the pre- and post-processing tasks. The Gaussian process regression and deep neural network-based models included in the presented framework were able to model two datasets with high accuracy (R^2>0.99). The primary conclusion is that the framework is effective and has been delivered to the Air Force for integration into real-world projects. For future work, significant and immediate investment in continued research is crucial. The author recommends further testing and refining modeling methods that explicitly incorporate physical laws and are robust enough to handle simulation and test data from varying resolutions and sources, including coarse meshes, fine meshes, unstructured meshes, and limited experimental test points.
Enhancing the Expressivity of Temporal Graph Networks through Source-Target Identification
Authors: Benedict Aaron Tjandra, Federico Barbero, Michael Bronstein
Date: 2024-11-06 00:00:00
Tasks: Dynamic Node Classification, Link Prediction, Node Classification, Prediction

Despite the successful application of Temporal Graph Networks (TGNs) for tasks such as dynamic node classification and link prediction, they still perform poorly on the task of dynamic node affinity prediction -- where the goal is to predict 'how much' two nodes will interact in the future. In fact, simple heuristic approaches such as persistent forecasts and moving averages over ground-truth labels significantly and consistently outperform TGNs. Building on this observation, we find that computing heuristics over messages is an equally competitive approach, outperforming TGN and all current temporal graph (TG) models on dynamic node affinity prediction. In this paper, we prove that no formulation of TGN can represent persistent forecasting or moving averages over messages, and propose to enhance the expressivity of TGNs by adding source-target identification to each interaction event message. We show that this modification is required to represent persistent forecasting, moving averages, and the broader class of autoregressive models over messages. Our proposed method, TGNv2, significantly outperforms TGN and all current TG models on all Temporal Graph Benchmark (TGB) dynamic node affinity prediction datasets.
Learning Constant-Depth Circuits in Malicious Noise Models
Authors: Adam R. Klivans, Konstantinos Stavropoulos, Arsen Vasilyan
Date: 2024-11-06 00:00:00

The seminal work of Linial, Mansour, and Nisan gave a quasipolynomial-time algorithm for learning constant-depth circuits ($\mathsf{AC}^0$) with respect to the uniform distribution on the hypercube. Extending their algorithm to the setting of malicious noise, where both covariates and labels can be adversarially corrupted, has remained open. Here we achieve such a result, inspired by recent work on learning with distribution shift. Our running time essentially matches their algorithm, which is known to be optimal assuming various cryptographic primitives. Our proof uses a simple outlier-removal method combined with Braverman's theorem for fooling constant-depth circuits. We attain the best possible dependence on the noise rate and succeed in the harshest possible noise model (i.e., contamination or so-called "nasty noise").
Do Mice Grok? Glimpses of Hidden Progress During Overtraining in Sensory Cortex
Authors: Tanishq Kumar, Blake Bordelon, Cengiz Pehlevan, Venkatesh N. Murthy, Samuel J. Gershman
Date: 2024-11-05 00:00:00
Tasks: Representation Learning

Does learning of task-relevant representations stop when behavior stops changing? Motivated by recent theoretical advances in machine learning and the intuitive observation that human experts continue to learn from practice even after mastery, we hypothesize that task-specific representation learning can continue, even when behavior plateaus. In a novel reanalysis of recently published neural data, we find evidence for such learning in posterior piriform cortex of mice following continued training on a task, long after behavior saturates at near-ceiling performance ("overtraining"). This learning is marked by an increase in decoding accuracy from piriform neural populations and improved performance on held-out generalization tests. We demonstrate that class representations in cortex continue to separate during overtraining, so that examples that were incorrectly classified at the beginning of overtraining can abruptly be correctly classified later on, despite no changes in behavior during that time. We hypothesize this hidden yet rich learning takes the form of approximate margin maximization; we validate this and other predictions in the neural data, as well as build and interpret a simple synthetic model that recapitulates these phenomena. We conclude by showing how this model of late-time feature learning implies an explanation for the empirical puzzle of overtraining reversal in animal learning, where task-specific representations are more robust to particular task changes because the learned features can be reused.
Long Context RAG Performance of Large Language Models
Authors: Quinn Leng, Jacob Portes, Sam Havens, Matei Zaharia, Michael Carbin
Date: 2024-11-05 00:00:00
Tasks: RAG, Retrieval-augmented Generation

Retrieval Augmented Generation (RAG) has emerged as a crucial technique for enhancing the accuracy of Large Language Models (LLMs) by incorporating external information. With the advent of LLMs that support increasingly longer context lengths, there is a growing interest in understanding how these models perform in RAG scenarios. Can these new long context models improve RAG performance? This paper presents a comprehensive study of the impact of increased context length on RAG performance across 20 popular open source and commercial LLMs. We ran RAG workflows while varying the total context length from 2,000 to 128,000 tokens (and 2 million tokens when possible) on three domain-specific datasets, and report key insights on the benefits and limitations of long context in RAG applications. Our findings reveal that while retrieving more documents can improve performance, only a handful of the most recent state of the art LLMs can maintain consistent accuracy at long context above 64k tokens. We also identify distinct failure modes in long context scenarios, suggesting areas for future research.
The Differentiable Feasibility Pump
Authors: Matteo Cacciola, Alexandre Forel, Antonio Frangioni, Andrea Lodi
Date: 2024-11-05 00:00:00

Although nearly 20 years have passed since its conception, the feasibility pump algorithm remains a widely used heuristic to find feasible primal solutions to mixed-integer linear problems. Many extensions of the initial algorithm have been proposed. Yet, its core algorithm remains centered around two key steps: solving the linear relaxation of the original problem to obtain a solution that respects the constraints, and rounding it to obtain an integer solution. This paper shows that the traditional feasibility pump and many of its follow-ups can be seen as gradient-descent algorithms with specific parameters. A central aspect of this reinterpretation is observing that the traditional algorithm differentiates the solution of the linear relaxation with respect to its cost. This reinterpretation opens many opportunities for improving the performance of the original algorithm. We study how to modify the gradient-update step as well as extending its loss function. We perform extensive experiments on MIPLIB instances and show that these modifications can substantially reduce the number of iterations needed to find a solution.
PACE: Pacing Operator Learning to Accurate Optical Field Simulation for Complicated Photonic Devices
Authors: Hanqing Zhu, Wenyan Cong, Guojin Chen, Shupeng Ning, Ray T. Chen, Jiaqi Gu, David Z. Pan
Date: 2024-11-05 00:00:00
Tasks: Operator learning

Electromagnetic field simulation is central to designing, optimizing, and validating photonic devices and circuits. However, costly computation associated with numerical simulation poses a significant bottleneck, hindering scalability and turnaround time in the photonic circuit design process. Neural operators offer a promising alternative, but existing SOTA approaches, NeurOLight, struggle with predicting high-fidelity fields for real-world complicated photonic devices, with the best reported 0.38 normalized mean absolute error in NeurOLight. The inter-plays of highly complex light-matter interaction, e.g., scattering and resonance, sensitivity to local structure details, non-uniform learning complexity for full-domain simulation, and rich frequency information, contribute to the failure of existing neural PDE solvers. In this work, we boost the prediction fidelity to an unprecedented level for simulating complex photonic devices with a novel operator design driven by the above challenges. We propose a novel cross-axis factorized PACE operator with a strong long-distance modeling capacity to connect the full-domain complex field pattern with local device structures. Inspired by human learning, we further divide and conquer the simulation task for extremely hard cases into two progressively easy tasks, with a first-stage model learning an initial solution refined by a second model. On various complicated photonic device benchmarks, we demonstrate one sole PACE model is capable of achieving 73% lower error with 50% fewer parameters compared with various recent ML for PDE solvers. The two-stage setup further advances high-fidelity simulation for even more intricate cases. In terms of runtime, PACE demonstrates 154-577x and 11.8-12x simulation speedup over numerical solver using scipy or highly-optimized pardiso solver, respectively. We open sourced the code and dataset.
Forecasting Outside the Box: Application-Driven Optimal Pointwise Forecasts for Stochastic Optimization
Authors: Tito Homem-de-Mello, Juan Valencia, Felipe Lagos, Guido Lagos
Date: 2024-11-05 00:00:00
Tasks: Stochastic Optimization

The exponential growth in data availability in recent years has led to new formulations of data-driven optimization problems. One such formulation is that of stochastic optimization problems with contextual information, where the goal is to optimize the expected value of a certain function given some contextual information (also called features) that accompany the main data of interest. The contextual information then allows for a better estimation of the quantity of interest via machine learning methods, thereby leading to better solutions. Oftentimes, however, machine learning methods yield just a pointwise estimate instead of an entire distribution. In this paper we show that, when the problem to be solved is a class of two-stage stochastic programs (namely, those with fixed recourse matrix and fixed costs), under mild assumptions the problem can be solved with just one scenario. While such a scenario - which does not have be unique - is usually unknown, we present an integrated learning and optimization procedure that yields the best approximation of that scenario within the modeler's pre-specified set of parameterized forecast functions. Numerical results conducted with inventory problems from the literature (with synthetic data) as well as a bike-sharing problem with real data demonstrate that the proposed approach performs well when compared to benchmark methods from the literature.
Understanding Contrastive Learning via Gaussian Mixture Models
Authors: Parikshit Bansal, Ali Kavis, Sujay Sanghavi
Date: 2024-11-05 00:00:00
Tasks: Contrastive Learning, Dimensionality Reduction

Contrastive learning attempts to learn representations from un-labeled data; it does so via a loss function that encourages the embedding of a point to be close to that of its augmentations, and far from the embeddings of random other points. This simple idea performs remarkably well, yet it is not precisely theoretically understood why this is the case. In this paper we analyze contrastive learning (specifically, the InfoNCE loss) in a natural context: dimensionality reduction in Gaussian Mixture Models. Crucially, we define an augmentation of a data point as being another independent draw from the same underlying mixture component. We show that vanilla InfoNCE is able to find the optimal lower-dimensional subspace even when the Gaussians are not isotropic -- something that vanilla spectral techniques cannot do. We further extend our analyses to multi-modal contrastive learning algorithms (e.g., CLIP). In this setting we show that contrastive learning learns the subset of fisher-optimal subspace, effectively filtering out all the noise from the learnt representations.
An Open-source Sim2Real Approach for Sensor-independent Robot Navigation in a Grid
Authors: Murad Mehrab Abrar, Souryadeep Mondal, Michelle Hickner
Date: 2024-11-05 00:00:00
Tasks: Autonomous Navigation, Reinforcement Learning (RL), Robot Navigation

This paper presents a Sim2Real (Simulation to Reality) approach to bridge the gap between a trained agent in a simulated environment and its real-world implementation in navigating a robot in a similar setting. Specifically, we focus on navigating a quadruped robot in a real-world grid-like environment inspired by the Gymnasium Frozen Lake -- a highly user-friendly and free Application Programming Interface (API) to develop and test Reinforcement Learning (RL) algorithms. We detail the development of a pipeline to transfer motion policies learned in the Frozen Lake simulation to a physical quadruped robot, thus enabling autonomous navigation and obstacle avoidance in a grid without relying on expensive localization and mapping sensors. The work involves training an RL agent in the Frozen Lake environment and utilizing the resulting Q-table to control a 12 Degrees-of-Freedom (DOF) quadruped robot. In addition to detailing the RL implementation, inverse kinematics-based quadruped gaits, and the transfer policy pipeline, we open-source the project on GitHub and include a demonstration video of our Sim2Real transfer approach. This work provides an accessible, straightforward, and low-cost framework for researchers, students, and hobbyists to explore and implement RL-based robot navigation in real-world grid environments.
LASER: Attention with Exponential Transformation
Authors: Sai Surya Duvvuri, Inderjit S. Dhillon
Date: 2024-11-05 00:00:00
Tasks: Speech-to-Text

Transformers have had tremendous impact for several sequence related tasks, largely due to their ability to retrieve from any part of the sequence via softmax based dot-product attention. This mechanism plays a crucial role in Transformer's performance. We analyze the gradients backpropagated through the softmax operation in the attention mechanism and observe that these gradients can often be small. This poor gradient signal backpropagation can lead to inefficient learning of parameters preceeding the attention operations. To this end, we introduce a new attention mechanism called LASER, which we analytically show to admit a larger gradient signal. We show that LASER Attention can be implemented by making small modifications to existing attention implementations. We conduct experiments on autoregressive large language models (LLMs) with upto 2.2 billion parameters where we show upto 3.38% and an average of ~1% improvement over standard attention on downstream evaluations. Using LASER gives the following relative improvements in generalization performance across a variety of tasks (vision, text and speech): 4.67% accuracy in Vision Transformer (ViT) on Imagenet, 2.25% error rate in Conformer on the Librispeech speech-to-text and 0.93% fraction of incorrect predictions in BERT with 2.2 billion parameters.
Fourier Analysis of Variational Quantum Circuits for Supervised Learning
Authors: Marco Wiedmann, Maniraman Periyasamy, Daniel D. Scherer
Date: 2024-11-05 00:00:00

VQC can be understood through the lens of Fourier analysis. It is already well-known that the function space represented by any circuit architecture can be described through a truncated Fourier sum. We show that the spectrum available to that truncated Fourier sum is not entirely determined by the encoding gates of the circuit, since the variational part of the circuit can constrain certain coefficients to zero, effectively removing that frequency from the spectrum. To the best of our knowledge, we give the first description of the functional dependence of the Fourier coefficients on the variational parameters as trigonometric polynomials. This allows us to provide an algorithm which computes the exact spectrum of any given circuit and the corresponding Fourier coefficients. Finally, we demonstrate that by comparing the Fourier transform of the dataset to the available spectra, it is possible to predict which VQC out of a given list of choices will be able to best fit the data.
Climate AI for Corporate Decarbonization Metrics Extraction
Authors: Aditya Dave, Mengchen Zhu, Dapeng Hu, Sachin Tiwari
Date: 2024-11-05 00:00:00

Corporate Greenhouse Gas (GHG) emission targets are important metrics in sustainable investing [12, 16]. To provide a comprehensive view of company emission objectives, we propose an approach to source these metrics from company public disclosures. Without automation, curating these metrics manually is a labor-intensive process that requires combing through lengthy corporate sustainability disclosures that often do not follow a standard format. Furthermore, the resulting dataset needs to be validated thoroughly by Subject Matter Experts (SMEs), further lengthening the time-to-market. We introduce the Climate Artificial Intelligence for Corporate Decarbonization Metrics Extraction (CAI) model and pipeline, a novel approach utilizing Large Language Models (LLMs) to extract and validate linked metrics from corporate disclosures. We demonstrate that the process improves data collection efficiency and accuracy by automating data curation, validation, and metric scoring from public corporate disclosures. We further show that our results are agnostic to the choice of LLMs. This framework can be applied broadly to information extraction from textual data.
Quantifying Aleatoric Uncertainty of the Treatment Effect: A Novel Orthogonal Learner
Authors: Valentyn Melnychuk, Stefan Feuerriegel, Mihaela van der Schaar
Date: 2024-11-05 00:00:00

Estimating causal quantities from observational data is crucial for understanding the safety and effectiveness of medical treatments. However, to make reliable inferences, medical practitioners require not only estimating averaged causal quantities, such as the conditional average treatment effect, but also understanding the randomness of the treatment effect as a random variable. This randomness is referred to as aleatoric uncertainty and is necessary for understanding the probability of benefit from treatment or quantiles of the treatment effect. Yet, the aleatoric uncertainty of the treatment effect has received surprisingly little attention in the causal machine learning community. To fill this gap, we aim to quantify the aleatoric uncertainty of the treatment effect at the covariate-conditional level, namely, the conditional distribution of the treatment effect (CDTE). Unlike average causal quantities, the CDTE is not point identifiable without strong additional assumptions. As a remedy, we employ partial identification to obtain sharp bounds on the CDTE and thereby quantify the aleatoric uncertainty of the treatment effect. We then develop a novel, orthogonal learner for the bounds on the CDTE, which we call AU-learner. We further show that our AU-learner has several strengths in that it satisfies Neyman-orthogonality and, thus, quasi-oracle efficiency. Finally, we propose a fully-parametric deep learning instantiation of our AU-learner.
Solving stochastic partial differential equations using neural networks in the Wiener chaos expansion
Authors: Ariel Neufeld, Philipp Schmocker
Date: 2024-11-05 00:00:00

In this paper, we solve stochastic partial differential equations (SPDEs) numerically by using (possibly random) neural networks in the truncated Wiener chaos expansion of their corresponding solution. Moreover, we provide some approximation rates for learning the solution of SPDEs with additive and/or multiplicative noise. Finally, we apply our results in numerical examples to approximate the solution of three SPDEs: the stochastic heat equation, the Heath-Jarrow-Morton equation, and the Zakai equation.
Kernel Approximation using Analog In-Memory Computing
Authors: Julian Büchel, Giacomo Camposampiero, Athanasios Vasilopoulos, Corey Lammie, Manuel Le Gallo, Abbas Rahimi, Abu Sebastian
Date: 2024-11-05 00:00:00

Kernel functions are vital ingredients of several machine learning algorithms, but often incur significant memory and computational costs. We introduce an approach to kernel approximation in machine learning algorithms suitable for mixed-signal Analog In-Memory Computing (AIMC) architectures. Analog In-Memory Kernel Approximation addresses the performance bottlenecks of conventional kernel-based methods by executing most operations in approximate kernel methods directly in memory. The IBM HERMES Project Chip, a state-of-the-art phase-change memory based AIMC chip, is utilized for the hardware demonstration of kernel approximation. Experimental results show that our method maintains high accuracy, with less than a 1% drop in kernel-based ridge classification benchmarks and within 1% accuracy on the Long Range Arena benchmark for kernelized attention in Transformer neural networks. Compared to traditional digital accelerators, our approach is estimated to deliver superior energy efficiency and lower power consumption. These findings highlight the potential of heterogeneous AIMC architectures to enhance the efficiency and scalability of machine learning applications.