pwc-archive/papers-with-abstracts huggingface dataset:
AI-guided inverse design and discovery of recyclable vitrimeric polymers
Authors: Yiwen Zheng, Prakash Thakolkaran, Agni K. Biswal, Jake A. Smith, Ziheng Lu, Shuxin Zheng, Bichlien H. Nguyen, Siddhant Kumar, Aniruddh Vashisth
Date: 2023-12-06 00:00:00

Vitrimer is a new, exciting class of sustainable polymers with the ability to heal due to their dynamic covalent adaptive network that can go through associative rearrangement reactions. However, a limited choice of constituent molecules restricts their property space, prohibiting full realization of their potential applications. To overcome this challenge, we couple molecular dynamics (MD) simulations and a novel graph variational autoencoder (VAE) machine learning model for inverse design of vitrimer chemistries with desired glass transition temperature (Tg) and synthesize a novel vitrimer polymer. We build the first vitrimer dataset of one million chemistries and calculate Tg on 8,424 of them by high-throughput MD simulations calibrated by a Gaussian process model. The proposed novel VAE employs dual graph encoders and a latent dimension overlapping scheme which allows for individual representation of multi-component vitrimers. By constructing a continuous latent space containing necessary information of vitrimers, we demonstrate high accuracy and efficiency of our framework in discovering novel vitrimers with desirable Tg beyond the training regime. To validate the effectiveness of our framework in experiments, we generate novel vitrimer chemistries with a target Tg = 323 K. By incorporating chemical intuition, we synthesize a vitrimer with Tg of 311-317 K, and experimentally demonstrate healability and flowability. The proposed framework offers an exciting tool for polymer chemists to design and synthesize novel, sustainable vitrimer polymers for a facet of applications.
GeoShapley: A Game Theory Approach to Measuring Spatial Effects in Machine Learning Models
Authors: ZiQi Li
Date: 2023-12-06 00:00:00
Tasks: Additive models

This paper introduces GeoShapley, a game theory approach to measuring spatial effects in machine learning models. GeoShapley extends the Nobel Prize-winning Shapley value framework in game theory by conceptualizing location as a player in a model prediction game, which enables the quantification of the importance of location and the synergies between location and other features in a model. GeoShapley is a model-agnostic approach and can be applied to statistical or black-box machine learning models in various structures. The interpretation of GeoShapley is directly linked with spatially varying coefficient models for explaining spatial effects and additive models for explaining non-spatial effects. Using simulated data, GeoShapley values are validated against known data-generating processes and are used for cross-comparison of seven statistical and machine learning models. An empirical example of house price modeling is used to illustrate GeoShapley's utility and interpretation with real world data. The method is available as an open-source Python package named geoshapley.
On the Role of the Action Space in Robot Manipulation Learning and Sim-to-Real Transfer
Authors: Elie Aljalbout, Felix Frank, Maximilian Karl, Patrick van der Smagt
Date: 2023-12-06 00:00:00
Tasks: Reinforcement Learning (RL), Robot Manipulation

We study the choice of action space in robot manipulation learning and sim-to-real transfer. We define metrics that assess the performance, and examine the emerging properties in the different action spaces. We train over 250 reinforcement learning~(RL) agents in simulated reaching and pushing tasks, using 13 different control spaces. The choice of spaces spans combinations of common action space design characteristics. We evaluate the training performance in simulation and the transfer to a real-world environment. We identify good and bad characteristics of robotic action spaces and make recommendations for future designs. Our findings have important implications for the design of RL algorithms for robot manipulation tasks, and highlight the need for careful consideration of action spaces when training and transferring RL agents for real-world robotics.
Direct Exoplanet Detection Using Deep Convolutional Image Reconstruction (ConStruct): A New Algorithm for Post-Processing High-Contrast Images
Authors: Trevor N. Wolf, Brandon A. Jones, Brendan P. Bowler
Date: 2023-12-06 00:00:00
Tasks: Image Reconstruction, Sensitivity

We present a novel machine-learning approach for detecting faint point sources in high-contrast adaptive optics imaging datasets. The most widely used algorithms for primary subtraction aim to decouple bright stellar speckle noise from planetary signatures by subtracting an approximation of the temporally evolving stellar noise from each frame in an imaging sequence. Our approach aims to improve the stellar noise approximation and increase the planet detection sensitivity by leveraging deep learning in a novel direct imaging post-processing algorithm. We show that a convolutional autoencoder neural network, trained on an extensive reference library of real imaging sequences, accurately reconstructs the stellar speckle noise at the location of a potential planet signal. This tool is used in a post-processing algorithm we call Direct Exoplanet Detection with Convolutional Image Reconstruction, or ConStruct. The reliability and sensitivity of ConStruct are assessed using real Keck/NIRC2 angular differential imaging datasets. Of the 30 unique point sources we examine, ConStruct yields a higher S/N than traditional PCA-based processing for 67$\%$ of the cases and improves the relative contrast by up to a factor of 2.6. This work demonstrates the value and potential of deep learning to take advantage of a diverse reference library of point spread function realizations to improve direct imaging post-processing. ConStruct and its future improvements may be particularly useful as tools for post-processing high-contrast images from the James Webb Space Telescope and extreme adaptive optics instruments, both for the current generation and those being designed for the upcoming 30 meter-class telescopes.
Towards small and accurate convolutional neural networks for acoustic biodiversity monitoring
Authors: Serge Zaugg, Mike van der Schaar, Florence Erbs, Antonio Sanchez, Joan V. Castell, Emiliano Ramallo, Michel André
Date: 2023-12-06 00:00:00
Tasks: Classification

Automated classification of animal sounds is a prerequisite for large-scale monitoring of biodiversity. Convolutional Neural Networks (CNNs) are among the most promising algorithms but they are slow, often achieve poor classification in the field and typically require large training data sets. Our objective was to design CNNs that are fast at inference time and achieve good classification performance while learning from moderate-sized data. Recordings from a rainforest ecosystem were used. Start and end-point of sounds from 20 bird species were manually annotated. Spectrograms from 10 second segments were used as CNN input. We designed simple CNNs with a frequency unwrapping layer (SIMP-FU models) such that any output unit was connected to all spectrogram frequencies but only to a sub-region of time, the Receptive Field (RF). Our models allowed experimentation with different RF durations. Models either used the time-indexed labels that encode start and end-point of sounds or simpler segment-level labels. Models learning from time-indexed labels performed considerably better than their segment-level counterparts. Best classification performances was achieved for models with intermediate RF duration of 1.5 seconds. The best SIMP-FU models achieved AUCs over 0.95 in 18 of 20 classes on the test set. On compact low-cost hardware the best SIMP-FU models evaluated up to seven times faster than real-time data acquisition. RF duration was a major driver of classification performance. The optimum of 1.5 s was in the same range as the duration of the sounds. Our models achieved good classification performance while learning from moderate-sized training data. This is explained by the usage of time-indexed labels during training and adequately sized RF. Results confirm the feasibility of deploying small CNNs with good classification performance on compact low-cost devices.
Interpretability Illusions in the Generalization of Simplified Models
Authors: Dan Friedman, Andrew Lampinen, Lucas Dixon, Danqi Chen, Asma Ghandeharioun
Date: 2023-12-06 00:00:00
Tasks: Code Completion, Dimensionality Reduction, Systematic Generalization

A common method to study deep learning systems is to use simplified model representations--for example, using singular value decomposition to visualize the model's hidden states in a lower dimensional space. This approach assumes that the results of these simplifications are faithful to the original model. Here, we illustrate an important caveat to this assumption: even if the simplified representations can accurately approximate the full model on the training set, they may fail to accurately capture the model's behavior out of distribution. We illustrate this by training Transformer models on controlled datasets with systematic generalization splits, including the Dyck balanced-parenthesis languages and a code completion task. We simplify these models using tools like dimensionality reduction and clustering, and then explicitly test how these simplified proxies match the behavior of the original model. We find consistent generalization gaps: cases in which the simplified proxies are more faithful to the original model on the in-distribution evaluations and less faithful on various tests of systematic generalization. This includes cases where the original model generalizes systematically but the simplified proxies fail, and cases where the simplified proxies generalize better. Together, our results raise questions about the extent to which mechanistic interpretations derived using tools like SVD can reliably predict what a model will do in novel situations.
MIRACLE: Inverse Reinforcement and Curriculum Learning Model for Human-inspired Mobile Robot Navigation
Authors: Nihal Gunukula, Kshitij Tiwari, Aniket Bera
Date: 2023-12-06 00:00:00
Tasks: Navigate, Robot Navigation

In emergency scenarios, mobile robots must navigate like humans, interpreting stimuli to locate potential victims rapidly without interfering with first responders. Existing socially-aware navigation algorithms face computational and adaptability challenges. To overcome these, we propose a solution, MIRACLE -- an inverse reinforcement and curriculum learning model, that employs gamified learning to gather stimuli-driven human navigational data. This data is then used to train a Deep Inverse Maximum Entropy Reinforcement Learning model, reducing reliance on demonstrator abilities. Testing reveals a low loss of 2.7717 within a 400-sized environment, signifying human-like response replication. Current databases lack comprehensive stimuli-driven data, necessitating our approach. By doing so, we enable robots to navigate emergency situations with human-like perception, enhancing their life-saving capabilities.
MACCA: Offline Multi-agent Reinforcement Learning with Causal Credit Assignment
Authors: Ziyan Wang, Yali Du, Yudi Zhang, Meng Fang, Biwei Huang
Date: 2023-12-06 00:00:00
Tasks: Multi-agent Reinforcement Learning, reinforcement-learning, Reinforcement Learning

Offline Multi-agent Reinforcement Learning (MARL) is valuable in scenarios where online interaction is impractical or risky. While independent learning in MARL offers flexibility and scalability, accurately assigning credit to individual agents in offline settings poses challenges because interactions with an environment are prohibited. In this paper, we propose a new framework, namely Multi-Agent Causal Credit Assignment (MACCA), to address credit assignment in the offline MARL setting. Our approach, MACCA, characterizing the generative process as a Dynamic Bayesian Network, captures relationships between environmental variables, states, actions, and rewards. Estimating this model on offline data, MACCA can learn each agent's contribution by analyzing the causal relationship of their individual rewards, ensuring accurate and interpretable credit assignment. Additionally, the modularity of our approach allows it to seamlessly integrate with various offline MARL methods. Theoretically, we proved that under the setting of the offline dataset, the underlying causal structure and the function for generating the individual rewards of agents are identifiable, which laid the foundation for the correctness of our modeling. In our experiments, we demonstrate that MACCA not only outperforms state-of-the-art methods but also enhances performance when integrated with other backbones.
Transformer-Powered Surrogates Close the ICF Simulation-Experiment Gap with Extremely Limited Data
Authors: Matthew L. Olson, Shusen Liu, Jayaraman J. Thiagarajan, Bogdan Kustowski, Weng-Keen Wong, Rushil Anirudh
Date: 2023-12-06 00:00:00

Recent advances in machine learning, specifically transformer architecture, have led to significant advancements in commercial domains. These powerful models have demonstrated superior capability to learn complex relationships and often generalize better to new data and problems. This paper presents a novel transformer-powered approach for enhancing prediction accuracy in multi-modal output scenarios, where sparse experimental data is supplemented with simulation data. The proposed approach integrates transformer-based architecture with a novel graph-based hyper-parameter optimization technique. The resulting system not only effectively reduces simulation bias, but also achieves superior prediction accuracy compared to the prior method. We demonstrate the efficacy of our approach on inertial confinement fusion experiments, where only 10 shots of real-world data are available, as well as synthetic versions of these experiments.
Multimodal Data and Resource Efficient Device-Directed Speech Detection with Large Foundation Models
Authors: Dominik Wagner, Alexander Churchill, Siddharth Sigtia, Panayiotis Georgiou, Matt Mirsamadi, Aarshee Mishra, Erik Marchi
Date: 2023-12-06 00:00:00
Tasks: Automatic Speech Recognition, Decoder, Language Modelling, Large Language Model, speech-recognition, Speech Recognition

Interactions with virtual assistants typically start with a trigger phrase followed by a command. In this work, we explore the possibility of making these interactions more natural by eliminating the need for a trigger phrase. Our goal is to determine whether a user addressed the virtual assistant based on signals obtained from the streaming audio recorded by the device microphone. We address this task by combining 1-best hypotheses and decoder signals from an automatic speech recognition system with acoustic representations from an audio encoder as input features to a large language model (LLM). In particular, we are interested in data and resource efficient systems that require only a small amount of training data and can operate in scenarios with only a single frozen LLM available on a device. For this reason, our model is trained on 80k or less examples of multimodal data using a combination of low-rank adaptation and prefix tuning. We compare the proposed system to unimodal baselines and show that the multimodal approach achieves lower equal-error-rates (EERs), while using only a fraction of the training data. We also show that low-dimensional specialized audio representations lead to lower EERs than high-dimensional general audio representations.
Evaluation of Active Feature Acquisition Methods for Static Feature Settings
Authors: Henrik von Kleist, Alireza Zamanian, Ilya Shpitser, Narges Ahmidi
Date: 2023-12-06 00:00:00
Tasks: Offline RL, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Active feature acquisition (AFA) agents, crucial in domains like healthcare where acquiring features is often costly or harmful, determine the optimal set of features for a subsequent classification task. As deploying an AFA agent introduces a shift in missingness distribution, it's vital to assess its expected performance at deployment using retrospective data. In a companion paper, we introduce a semi-offline reinforcement learning (RL) framework for active feature acquisition performance evaluation (AFAPE) where features are assumed to be time-dependent. Here, we study and extend the AFAPE problem to cover static feature settings, where features are time-invariant, and hence provide more flexibility to the AFA agents in deciding the order of the acquisitions. In this static feature setting, we derive and adapt new inverse probability weighting (IPW), direct method (DM), and double reinforcement learning (DRL) estimators within the semi-offline RL framework. These estimators can be applied when the missingness in the retrospective dataset follows a missing-at-random (MAR) pattern. They also can be applied to missing-not-at-random (MNAR) patterns in conjunction with appropriate existing missing data techniques. We illustrate the improved data efficiency offered by the semi-offline RL estimators in synthetic and real-world data experiments under synthetic MAR and MNAR missingness.
Physical Symbolic Optimization
Authors: Wassim Tenachi, Rodrigo Ibata, Foivos I. Diakogiannis
Date: 2023-12-06 00:00:00
Tasks: regression, reinforcement-learning, Symbolic Regression

We present a framework for constraining the automatic sequential generation of equations to obey the rules of dimensional analysis by construction. Combining this approach with reinforcement learning, we built $\Phi$-SO, a Physical Symbolic Optimization method for recovering analytical functions from physical data leveraging units constraints. Our symbolic regression algorithm achieves state-of-the-art results in contexts in which variables and constants have known physical units, outperforming all other methods on SRBench's Feynman benchmark in the presence of noise (exceeding 0.1%) and showing resilience even in the presence of significant (10%) levels of noise.
Blueprinting the Future: Automatic Item Categorization using Hierarchical Zero-Shot and Few-Shot Classifiers
Authors: Ting Wang, Keith Stelter, Jenn Floyd, Thomas O'Neill, Nathaniel Hendrix, Andrew Bazemore, Kevin Rode, Warren Newton
Date: 2023-12-06 00:00:00

In testing industry, precise item categorization is pivotal to align exam questions with the designated content domains outlined in the assessment blueprint. Traditional methods either entail manual classification, which is laborious and error-prone, or utilize machine learning requiring extensive training data, often leading to model underfit or overfit issues. This study unveils a novel approach employing the zero-shot and few-shot Generative Pretrained Transformer (GPT) classifier for hierarchical item categorization, minimizing the necessity for training data, and instead, leveraging human-like language descriptions to define categories. Through a structured python dictionary, the hierarchical nature of examination blueprints is navigated seamlessly, allowing for a tiered classification of items across multiple levels. An initial simulation with artificial data demonstrates the efficacy of this method, achieving an average accuracy of 92.91% measured by the F1 score. This method was further applied to real exam items from the 2022 In-Training Examination (ITE) conducted by the American Board of Family Medicine (ABFM), reclassifying 200 items according to a newly formulated blueprint swiftly in 15 minutes, a task that traditionally could span several days among editors and physicians. This innovative approach not only drastically cuts down classification time but also ensures a consistent, principle-driven categorization, minimizing human biases and discrepancies. The ability to refine classifications by adjusting definitions adds to its robustness and sustainability.
Clustering by Contour coreset and variational quantum eigensolver
Authors: Canaan Yung, Muhammad Usman
Date: 2023-12-06 00:00:00
Tasks: Clustering

Recent work has proposed solving the k-means clustering problem on quantum computers via the Quantum Approximate Optimization Algorithm (QAOA) and coreset techniques. Although the current method demonstrates the possibility of quantum k-means clustering, it does not ensure high accuracy and consistency across a wide range of datasets. The existing coreset techniques are designed for classical algorithms and there has been no quantum-tailored coreset technique which is designed to boost the accuracy of quantum algorithms. In this work, we propose solving the k-means clustering problem with the variational quantum eigensolver (VQE) and a customised coreset method, the Contour coreset, which has been formulated with specific focus on quantum algorithms. Extensive simulations with synthetic and real-life data demonstrated that our VQE+Contour Coreset approach outperforms existing QAOA+Coreset k-means clustering approaches with higher accuracy and lower standard deviation. Our work has shown that quantum tailored coreset techniques has the potential to significantly boost the performance of quantum algorithms when compared to using generic off-the-shelf coreset techniques.
Towards Sobolev Pruning
Authors: Neil Kichler, Sher Afghan, Uwe Naumann
Date: 2023-12-06 00:00:00
Tasks: Sensitivity

The increasing use of stochastic models for describing complex phenomena warrants surrogate models that capture the reference model characteristics at a fraction of the computational cost, foregoing potentially expensive Monte Carlo simulation. The predominant approach of fitting a large neural network and then pruning it to a reduced size has commonly neglected shortcomings. The produced surrogate models often will not capture the sensitivities and uncertainties inherent in the original model. In particular, (higher-order) derivative information of such surrogates could differ drastically. Given a large enough network, we expect this derivative information to match. However, the pruned model will almost certainly not share this behavior. In this paper, we propose to find surrogate models by using sensitivity information throughout the learning and pruning process. We build on work using Interval Adjoint Significance Analysis for pruning and combine it with the recent advancements in Sobolev Training to accurately model the original sensitivity information in the pruned neural network based surrogate model. We experimentally underpin the method on an example of pricing a multidimensional Basket option modelled through a stochastic differential equation with Brownian motion. The proposed method is, however, not limited to the domain of quantitative finance, which was chosen as a case study for intuitive interpretations of the sensitivities. It serves as a foundation for building further surrogate modelling techniques considering sensitivity information.