pwc-archive/papers-with-abstracts huggingface dataset:
Quantum-inspired Reinforcement Learning for Synthesizable Drug Design
Authors: Dannong Wang, Jintai Chen, Zhiding Liang, Tianfan Fu, Xiao-Yang Liu
Date: 2024-09-13 00:00:00
Tasks: Drug Design, Drug Discovery, Navigate, reinforcement-learning, Reinforcement Learning

Synthesizable molecular design (also known as synthesizable molecular optimization) is a fundamental problem in drug discovery, and involves designing novel molecular structures to improve their properties according to drug-relevant oracle functions (i.e., objective) while ensuring synthetic feasibility. However, existing methods are mostly based on random search. To address this issue, in this paper, we introduce a novel approach using the reinforcement learning method with quantum-inspired simulated annealing policy neural network to navigate the vast discrete space of chemical structures intelligently. Specifically, we employ a deterministic REINFORCE algorithm using policy neural networks to output transitional probability to guide state transitions and local search using genetic algorithm to refine solutions to a local optimum within each iteration. Our methods are evaluated with the Practical Molecular Optimization (PMO) benchmark framework with a 10K query budget. We further showcase the competitive performance of our method by comparing it against the state-of-the-art genetic algorithms-based method.
Fast Structured Orthogonal Dictionary Learning using Householder Reflections
Authors: Anirudh Dash, Aditya Siripuram
Date: 2024-09-13 00:00:00
Tasks: Dictionary Learning

In this paper, we propose and investigate algorithms for the structured orthogonal dictionary learning problem. First, we investigate the case when the dictionary is a Householder matrix. We give sample complexity results and show theoretically guaranteed approximate recovery (in the $l_{\infty}$ sense) with optimal computational complexity. We then attempt to generalize these techniques when the dictionary is a product of a few Householder matrices. We numerically validate these techniques in the sample-limited setting to show performance similar to or better than existing techniques while having much improved computational complexity.
FAST: Boosting Uncertainty-based Test Prioritization Methods for Neural Networks via Feature Selection
Authors: Jialuo Chen, Jingyi Wang, Xiyue Zhang, Youcheng Sun, Marta Kwiatkowska, Jiming Chen, Peng Cheng
Date: 2024-09-13 00:00:00
Tasks: Fault Detection, feature selection

Due to the vast testing space, the increasing demand for effective and efficient testing of deep neural networks (DNNs) has led to the development of various DNN test case prioritization techniques. However, the fact that DNNs can deliver high-confidence predictions for incorrectly predicted examples, known as the over-confidence problem, causes these methods to fail to reveal high-confidence errors. To address this limitation, in this work, we propose FAST, a method that boosts existing prioritization methods through guided FeAture SelecTion. FAST is based on the insight that certain features may introduce noise that affects the model's output confidence, thereby contributing to high-confidence errors. It quantifies the importance of each feature for the model's correct predictions, and then dynamically prunes the information from the noisy features during inference to derive a new probability vector for the uncertainty estimation. With the help of FAST, the high-confidence errors and correctly classified examples become more distinguishable, resulting in higher APFD (Average Percentage of Fault Detection) values for test prioritization, and higher generalization ability for model enhancement. We conduct extensive experiments to evaluate FAST across a diverse set of model structures on multiple benchmark datasets to validate the effectiveness, efficiency, and scalability of FAST compared to the state-of-the-art prioritization techniques.
Exploring Biological Neuronal Correlations with Quantum Generative Models
Authors: Vinicius Hernandes, Eliska Greplova
Date: 2024-09-13 00:00:00
Tasks: Quantum Machine Learning

Understanding of how biological neural networks process information is one of the biggest open scientific questions of our time. Advances in machine learning and artificial neural networks have enabled the modeling of neuronal behavior, but classical models often require a large number of parameters, complicating interpretability. Quantum computing offers an alternative approach through quantum machine learning, which can achieve efficient training with fewer parameters. In this work, we introduce a quantum generative model framework for generating synthetic data that captures the spatial and temporal correlations of biological neuronal activity. Our model demonstrates the ability to achieve reliable outcomes with fewer trainable parameters compared to classical methods. These findings highlight the potential of quantum generative models to provide new tools for modeling and understanding neuronal behavior, offering a promising avenue for future research in neuroscience.
S-STE: Continuous Pruning Function for Efficient 2:4 Sparse Pre-training
Authors: Yuezhou Hu, Jun Zhu, Jianfei Chen
Date: 2024-09-13 00:00:00
Tasks: Quantization

Training deep neural networks (DNNs) is costly. Fortunately, Nvidia Ampere and Hopper GPUs can accelerate matrix multiplications twice as fast as a dense equivalent by implementing 2:4 sparsity. However, previous STE-based 2:4 pre-training methods (e.g. STE with hard-thresholding, SR-STE) suffer from optimization difficulties because of discontinuous pruning function. In this study, we comprehensively analyse the bottleneck of traditional N:M sparse training and recognize three drawbacks with discontinuity: incorrect descending direction, inability to predict the amount of descent and sparse mask oscillation. In light of this, we propose S-STE, a simple yet powerful 2:4 training method that contains two parts: to continuously project weights to be 2:4 sparse, and to rescale sparse weights with a per-tensor fixed scaling factor. Besides, we adopt minimum-variance unbiased estimation for activation gradient and FP8 quantization for whole process. Results show that our method surpasses previous 2:4 pre-training recipes and is comparable even with full parameter models. Our toolkit is available at https://github.com/huyz2023/2by4-pretrain.
Towards safe and tractable Gaussian process-based MPC: Efficient sampling within a sequential quadratic programming framework
Authors: Manish Prajapat, Amon Lahr, Johannes Köhler, Andreas Krause, Melanie N. Zeilinger
Date: 2024-09-13 00:00:00
Tasks: Model Predictive Control

Learning uncertain dynamics models using Gaussian process~(GP) regression has been demonstrated to enable high-performance and safety-aware control strategies for challenging real-world applications. Yet, for computational tractability, most approaches for Gaussian process-based model predictive control (GP-MPC) are based on approximations of the reachable set that are either overly conservative or impede the controller's safety guarantees. To address these challenges, we propose a robust GP-MPC formulation that guarantees constraint satisfaction with high probability. For its tractable implementation, we propose a sampling-based GP-MPC approach that iteratively generates consistent dynamics samples from the GP within a sequential quadratic programming framework. We highlight the improved reachable set approximation compared to existing methods, as well as real-time feasible computation times, using two numerical examples.
meds_reader: A fast and efficient EHR processing library
Authors: Ethan Steinberg, Michael Wornow, Suhana Bedi, Jason Alan Fries, Matthew B. A. McDermott, Nigam H. Shah
Date: 2024-09-12 00:00:00

The growing demand for machine learning in healthcare requires processing increasingly large electronic health record (EHR) datasets, but existing pipelines are not computationally efficient or scalable. In this paper, we introduce meds_reader, an optimized Python package for efficient EHR data processing that is designed to take advantage of many intrinsic properties of EHR data for improved speed. We then demonstrate the benefits of meds_reader by reimplementing key components of two major EHR processing pipelines, achieving 10-100x improvements in memory, speed, and disk usage. The code for meds_reader can be found at https://github.com/som-shahlab/meds_reader.
DILA: Dictionary Label Attention for Mechanistic Interpretability in High-dimensional Multi-label Medical Coding Prediction
Authors: John Wu, David Wu, Jimeng Sun
Date: 2024-09-16 00:00:00

Predicting high-dimensional or extreme multilabels, such as in medical coding, requires both accuracy and interpretability. Existing works often rely on local interpretability methods, failing to provide comprehensive explanations of the overall mechanism behind each label prediction within a multilabel set. We propose a mechanistic interpretability module called DIctionary Label Attention (\method) that disentangles uninterpretable dense embeddings into a sparse embedding space, where each nonzero element (a dictionary feature) represents a globally learned medical concept. Through human evaluations, we show that our sparse embeddings are more human understandable than its dense counterparts by at least 50 percent. Our automated dictionary feature identification pipeline, leveraging large language models (LLMs), uncovers thousands of learned medical concepts by examining and summarizing the highest activating tokens for each dictionary feature. We represent the relationships between dictionary features and medical codes through a sparse interpretable matrix, enhancing the mechanistic and global understanding of the model's predictions while maintaining competitive performance and scalability without extensive human annotation.
Incorporating Classifier-Free Guidance in Diffusion Model-Based Recommendation
Authors: Noah Buchanan, Susan Gauch, Quan Mai
Date: 2024-09-16 00:00:00
Tasks: Recommendation Systems

This paper presents a diffusion-based recommender system that incorporates classifier-free guidance. Most current recommender systems provide recommendations using conventional methods such as collaborative or content-based filtering. Diffusion is a new approach to generative AI that improves on previous generative AI approaches such as Variational Autoencoders (VAEs) and Generative Adversarial Networks (GANs). We incorporate diffusion in a recommender system that mirrors the sequence users take when browsing and rating items. Although a few current recommender systems incorporate diffusion, they do not incorporate classifier-free guidance, a new innovation in diffusion models as a whole. In this paper, we present a diffusion recommender system that augments the underlying recommender system model for improved performance and also incorporates classifier-free guidance. Our findings show improvements over state-of-the-art recommender systems for most metrics for several recommendation tasks on a variety of datasets. In particular, our approach demonstrates the potential to provide better recommendations when data is sparse.
Schrodinger's Memory: Large Language Models
Authors: Wei Wang, Qing Li
Date: 2024-09-16 00:00:00

Memory is the foundation of all human activities; without memory, it would be nearly impossible for people to perform any task in daily life. With the development of Large Language Models (LLMs), their language capabilities are becoming increasingly comparable to those of humans. But do LLMs have memory? Based on current performance, LLMs do appear to exhibit memory. So, what is the underlying mechanism of this memory? Previous research has lacked a deep exploration of LLMs' memory capabilities and the underlying theory. In this paper, we use Universal Approximation Theorem (UAT) to explain the memory mechanism in LLMs. We also conduct experiments to verify the memory capabilities of various LLMs, proposing a new method to assess their abilities based on these memory ability. We argue that LLM memory operates like Schr\"odinger's memory, meaning that it only becomes observable when a specific memory is queried. We can only determine if the model retains a memory based on its output in response to the query; otherwise, it remains indeterminate. Finally, we expand on this concept by comparing the memory capabilities of the human brain and LLMs, highlighting the similarities and differences in their operational mechanisms.
SMILE: Speech Meta In-Context Learning for Low-Resource Language Automatic Speech Recognition
Authors: Ming-Hao Hsu, Hung-Yi Lee
Date: 2024-09-16 00:00:00
Tasks: Automatic Speech Recognition, Automatic Speech Recognition (ASR), Data Augmentation, In-Context Learning, Meta-Learning, speech-recognition, Speech Recognition, Test-time Adaptation

Automatic Speech Recognition (ASR) models demonstrate outstanding performance on high-resource languages but face significant challenges when applied to low-resource languages due to limited training data and insufficient cross-lingual generalization. Existing adaptation strategies, such as shallow fusion, data augmentation, and direct fine-tuning, either rely on external resources, suffer computational inefficiencies, or fail in test-time adaptation scenarios. To address these limitations, we introduce Speech Meta In-Context LEarning (SMILE), an innovative framework that combines meta-learning with speech in-context learning (SICL). SMILE leverages meta-training from high-resource languages to enable robust, few-shot generalization to low-resource languages without explicit fine-tuning on the target domain. Extensive experiments on the ML-SUPERB benchmark show that SMILE consistently outperforms baseline methods, significantly reducing character and word error rates in training-free few-shot multilingual ASR tasks.
Detecting Sexism in German Online Newspaper Comments with Open-Source Text Embeddings (Team GDA, GermEval2024 Shared Task 1: GerMS-Detect, Subtasks 1 and 2, Closed Track)
Authors: Florian Bremm, Patrick Gustav Blaneck, Tobias Bornheim, Niklas Grieger, Stephan Bialonski
Date: 2024-09-16 00:00:00
Tasks: Computational Efficiency, GermEval2024 Shared Task 1 Subtask 1, GermEval2024 Shared Task 1 Subtask 2

Sexism in online media comments is a pervasive challenge that often manifests subtly, complicating moderation efforts as interpretations of what constitutes sexism can vary among individuals. We study monolingual and multilingual open-source text embeddings to reliably detect sexism and misogyny in German-language online comments from an Austrian newspaper. We observed classifiers trained on text embeddings to mimic closely the individual judgements of human annotators. Our method showed robust performance in the GermEval 2024 GerMS-Detect Subtask 1 challenge, achieving an average macro F1 score of 0.597 (4th place, as reported on Codabench). It also accurately predicted the distribution of human annotations in GerMS-Detect Subtask 2, with an average Jensen-Shannon distance of 0.301 (2nd place). The computational efficiency of our approach suggests potential for scalable applications across various languages and linguistic contexts.
From Text to Emoji: How PEFT-Driven Personality Manipulation Unleashes the Emoji Potential in LLMs
Authors: Navya Jain, Zekun Wu, Cristian Munoz, Airlie Hilliard, Xin Guan, Adriano Koshiyama, Emre Kazim, Philip Treleaven
Date: 2024-09-16 00:00:00
Tasks: In-Context Learning, knowledge editing, parameter-efficient fine-tuning

The manipulation of the personality traits of large language models (LLMs) has emerged as a key area of research. Methods like prompt-based In-Context Knowledge Editing (IKE) and gradient-based Model Editor Networks (MEND) have been explored but show irregularity and variability; IKE depends on the prompt, leading to variability and sensitivity, while MEND yields inconsistent and gibberish outputs. To address this, we employed Opinion QA Based Parameter-Efficient Fine-Tuning (PEFT), specifically Quantized Low-Rank Adaptation (QLoRA), to manipulate the Big Five personality traits: Openness, Conscientiousness, Extraversion, Agreeableness, and Neuroticism. After PEFT, models such as Mistral-7B-Instruct and LLaMA-2-7B-chat began generating emojis, even though no emojis were present in the PEFT data. For instance, LLaMA-2-7B-chat generated emojis in 99.5% of extraversion-related test instances, while Mistral-7B-Instruct did so in 92.5% of openness-related test instances. ICL Explainability analysis indicated that the LLMs used emojis intentionally to express these traits. Mechanistic Interpretability analysis showed that this latent behaviour of LLMs could be traced to specific neurons that became activated or amplified after PEFT. This paper provides a number of novel contributions. First, introducing an Opinion QA dataset for PEFT-driven personality manipulation; second, developing metric models to benchmark LLM personality traits; third, demonstrating PEFT's superiority over IKE in personality manipulation; and finally, analysing and validating emoji usage through explainability methods such as Mechanistic Interpretability and In-context learning Explainability methods.
LLMs for clinical risk prediction
Authors: Mohamed Rezk, Patricia Cabanillas Silva, Fried-Michael Dahlweid
Date: 2024-09-16 00:00:00
Tasks: Decision Making, Prediction

This study compares the efficacy of GPT-4 and clinalytix Medical AI in predicting the clinical risk of delirium development. Findings indicate that GPT-4 exhibited significant deficiencies in identifying positive cases and struggled to provide reliable probability estimates for delirium risk, while clinalytix Medical AI demonstrated superior accuracy. A thorough analysis of the large language model's (LLM) outputs elucidated potential causes for these discrepancies, consistent with limitations reported in extant literature. These results underscore the challenges LLMs face in accurately diagnosing conditions and interpreting complex clinical data. While LLMs hold substantial potential in healthcare, they are currently unsuitable for independent clinical decision-making. Instead, they should be employed in assistive roles, complementing clinical expertise. Continued human oversight remains essential to ensure optimal outcomes for both patients and healthcare providers.
Self-Supervised Syllable Discovery Based on Speaker-Disentangled HuBERT
Authors: Ryota Komatsu, Takahiro Shinozaki
Date: 2024-09-16 00:00:00
Tasks: Acoustic Unit Discovery, Clustering, Data Augmentation, Representation Learning, Self-Supervised Learning, Speech Representation Learning, Speech Tokenization

Self-supervised speech representation learning has become essential for extracting meaningful features from untranscribed audio. Recent advances highlight the potential of deriving discrete symbols from the features correlated with linguistic units, which enables text-less training across diverse tasks. In particular, sentence-level Self-Distillation of the pretrained HuBERT (SD-HuBERT) induces syllabic structures within latent speech frame representations extracted from an intermediate Transformer layer. In SD-HuBERT, sentence-level representation is accumulated from speech frame features through self-attention layers using a special CLS token. However, we observe that the information aggregated in the CLS token correlates more with speaker identity than with linguistic content. To address this, we propose a speech-only self-supervised fine-tuning approach that separates syllabic units from speaker information. Our method introduces speaker perturbation as data augmentation and adopts a frame-level training objective to prevent the CLS token from aggregating paralinguistic information. Experimental results show that our approach surpasses the current state-of-the-art method in most syllable segmentation and syllabic unit quality metrics on Librispeech, underscoring its effectiveness in promoting syllabic organization within speech-only models.
Householder Pseudo-Rotation: A Novel Approach to Activation Editing in LLMs with Direction-Magnitude Perspective
Authors: Van-Cuong Pham, Thien Huu Nguyen
Date: 2024-09-16 00:00:00

Activation Editing, which involves directly editting the internal representations of large language models (LLMs) to alter their behaviors and achieve desired properties, has emerged as a promising area of research. Existing works primarily treat LLMs' activations as points in space and modify them by adding steering vectors. However, this approach is limited in its ability to achieve greater performance improvement while maintaining the necessary consistency of activation magnitudes. To overcome these issues, we propose a novel editing method that views activations in terms of their directions and magnitudes. Our method, named Householder Pseudo-Rotation (HPR), mimics the rotation transformation, thus preserving activation norms and resulting in an improved performance on various safety benchmarks.
Gaps or Hallucinations? Gazing into Machine-Generated Legal Analysis for Fine-grained Text Evaluations
Authors: Abe Bohan Hou, William Jurayj, Nils Holzenberger, Andrew Blair-Stanek, Benjamin Van Durme
Date: 2024-09-16 00:00:00

Large Language Models (LLMs) show promise as a writing aid for professionals performing legal analyses. However, LLMs can often hallucinate in this setting, in ways difficult to recognize by non-professionals and existing text evaluation metrics. In this work, we pose the question: when can machine-generated legal analysis be evaluated as acceptable? We introduce the neutral notion of gaps, as opposed to hallucinations in a strict erroneous sense, to refer to the difference between human-written and machine-generated legal analysis. Gaps do not always equate to invalid generation. Working with legal experts, we consider the CLERC generation task proposed in Hou et al. (2024b), leading to a taxonomy, a fine-grained detector for predicting gap categories, and an annotated dataset for automatic evaluation. Our best detector achieves 67% F1 score and 80% precision on the test set. Employing this detector as an automated metric on legal analysis generated by SOTA LLMs, we find around 80% contain hallucinations of different kinds.
Rediscovering the Latent Dimensions of Personality with Large Language Models as Trait Descriptors
Authors: Joseph Suh, Suhong Moon, Minwoo Kang, David M. Chan
Date: 2024-09-16 00:00:00
Tasks: Descriptive

Assessing personality traits using large language models (LLMs) has emerged as an interesting and challenging area of research. While previous methods employ explicit questionnaires, often derived from the Big Five model of personality, we hypothesize that LLMs implicitly encode notions of personality when modeling next-token responses. To demonstrate this, we introduce a novel approach that uncovers latent personality dimensions in LLMs by applying singular value de-composition (SVD) to the log-probabilities of trait-descriptive adjectives. Our experiments show that LLMs "rediscover" core personality traits such as extraversion, agreeableness, conscientiousness, neuroticism, and openness without relying on direct questionnaire inputs, with the top-5 factors corresponding to Big Five traits explaining 74.3% of the variance in the latent space. Moreover, we can use the derived principal components to assess personality along the Big Five dimensions, and achieve improvements in average personality prediction accuracy of up to 5% over fine-tuned models, and up to 21% over direct LLM-based scoring techniques.