pwc-archive/papers-with-abstracts huggingface dataset:
MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra
Authors: Shaozhen Liu, Yu Rong, Deli Zhao, Qiang Liu, Shu Wu, Liang Wang
Date: 2025-02-22 00:00:00
Tasks: molecular representation

Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular energy states from classical mechanics. This limitation results in a significant oversight of quantum mechanical effects, such as quantized (discrete) energy level structures, which offer a more accurate estimation of molecular energy and can be experimentally measured through energy spectra. In this paper, we propose to utilize the energy spectra to enhance the pre-training of 3D molecular representations (MolSpectra), thereby infusing the knowledge of quantum mechanics into the molecular representations. Specifically, we propose SpecFormer, a multi-spectrum encoder for encoding molecular spectra via masked patch reconstruction. By further aligning outputs from the 3D encoder and spectrum encoder using a contrastive objective, we enhance the 3D encoder's understanding of molecules. Evaluations on public benchmarks reveal that our pre-trained representations surpass existing methods in predicting molecular properties and modeling dynamics.
Verification of Bit-Flip Attacks against Quantized Neural Networks
Authors: Yedi Zhang, Lei Huang, Pengfei Gao, Fu Song, Jun Sun, Jin Song Dong
Date: 2025-02-22 00:00:00
Tasks: Neural Network Security, Quantization

In the rapidly evolving landscape of neural network security, the resilience of neural networks against bit-flip attacks (i.e., an attacker maliciously flips an extremely small amount of bits within its parameter storage memory system to induce harmful behavior), has emerged as a relevant area of research. Existing studies suggest that quantization may serve as a viable defense against such attacks. Recognizing the documented susceptibility of real-valued neural networks to such attacks and the comparative robustness of quantized neural networks (QNNs), in this work, we introduce BFAVerifier, the first verification framework designed to formally verify the absence of bit-flip attacks or to identify all vulnerable parameters in a sound and rigorous manner. BFAVerifier comprises two integral components: an abstraction-based method and an MILP-based method. Specifically, we first conduct a reachability analysis with respect to symbolic parameters that represent the potential bit-flip attacks, based on a novel abstract domain with a sound guarantee. If the reachability analysis fails to prove the resilience of such attacks, then we encode this verification problem into an equivalent MILP problem which can be solved by off-the-shelf solvers. Therefore, BFAVerifier is sound, complete, and reasonably efficient. We conduct extensive experiments, which demonstrate its effectiveness and efficiency across various network architectures, quantization bit-widths, and adversary capabilities.
The Design Space of Recent AI-assisted Research Tools for Ideation, Sensemaking, and Scientific Creativity
Authors: Runlong Ye, Matthew Varona, Oliver Huang, Patrick Yung Kang Lee, Michael Liut, Carolina Nobre
Date: 2025-02-22 00:00:00

Generative AI (GenAI) tools are radically expanding the scope and capability of automation in knowledge work such as academic research. While promising for augmenting cognition and streamlining processes, AI-assisted research tools may also increase automation bias and hinder critical thinking. To examine recent developments, we surveyed publications from leading HCI venues over the past three years, closely analyzing thirteen tools to better understand the novel capabilities of these AI-assisted systems and the design spaces they enable: seven employing traditional AI or customized transformer-based approaches, and six integrating open-access large language models (LLMs). Our analysis characterizes the emerging design space, distinguishes between tools focused on workflow mimicry versus generative exploration, and yields four critical design recommendations to guide the development of future systems that foster meaningful cognitive engagement: providing user agency and control, differentiating divergent/convergent thinking support, ensuring adaptability, and prioritizing transparency/accuracy. This work discusses how these insights signal a shift from mere workflow replication towards generative co-creation, presenting new opportunities for the community to craft intuitive, AI-driven research interfaces and interactions.
TimePFN: Effective Multivariate Time Series Forecasting with Synthetic Data
Authors: Ege Onur Taga, M. Emrullah Ildiz, Samet Oymak
Date: 2025-02-22 00:00:00
Tasks: Bayesian Inference, Few-Shot Learning, Multivariate Time Series Forecasting, Time Series, Time Series Forecasting

The diversity of time series applications and scarcity of domain-specific data highlight the need for time-series models with strong few-shot learning capabilities. In this work, we propose a novel training scheme and a transformer-based architecture, collectively referred to as TimePFN, for multivariate time-series (MTS) forecasting. TimePFN is based on the concept of Prior-data Fitted Networks (PFN), which aims to approximate Bayesian inference. Our approach consists of (1) generating synthetic MTS data through diverse Gaussian process kernels and the linear coregionalization method, and (2) a novel MTS architecture capable of utilizing both temporal and cross-channel dependencies across all input patches. We evaluate TimePFN on several benchmark datasets and demonstrate that it outperforms the existing state-of-the-art models for MTS forecasting in both zero-shot and few-shot settings. Notably, fine-tuning TimePFN with as few as 500 data points nearly matches full dataset training error, and even 50 data points yield competitive results. We also find that TimePFN exhibits strong univariate forecasting performance, attesting to its generalization ability. Overall, this work unlocks the power of synthetic data priors for MTS forecasting and facilitates strong zero- and few-shot forecasting performance.
A calibration test for evaluating set-based epistemic uncertainty representations
Authors: Mira Jürgens, Thomas Mortier, Eyke Hüllermeier, Viktor Bengs, Willem Waegeman
Date: 2025-02-22 00:00:00

The accurate representation of epistemic uncertainty is a challenging yet essential task in machine learning. A widely used representation corresponds to convex sets of probabilistic predictors, also known as credal sets. One popular way of constructing these credal sets is via ensembling or specialized supervised learning methods, where the epistemic uncertainty can be quantified through measures such as the set size or the disagreement among members. In principle, these sets should contain the true data-generating distribution. As a necessary condition for this validity, we adopt the strongest notion of calibration as a proxy. Concretely, we propose a novel statistical test to determine whether there is a convex combination of the set's predictions that is calibrated in distribution. In contrast to previous methods, our framework allows the convex combination to be instance dependent, recognizing that different ensemble members may be better calibrated in different regions of the input space. Moreover, we learn this combination via proper scoring rules, which inherently optimize for calibration. Building on differentiable, kernel-based estimators of calibration errors, we introduce a nonparametric testing procedure and demonstrate the benefits of capturing instance-level variability on of synthetic and real-world experiments.
Iterative Auto-Annotation for Scientific Named Entity Recognition Using BERT-Based Models
Authors: Kartik Gupta
Date: 2025-02-22 00:00:00
Tasks: named-entity-recognition, Named Entity Recognition, NER, Transfer Learning

This paper presents an iterative approach to performing Scientific Named Entity Recognition (SciNER) using BERT-based models. We leverage transfer learning to fine-tune pretrained models with a small but high-quality set of manually annotated data. The process is iteratively refined by using the fine-tuned model to auto-annotate a larger dataset, followed by additional rounds of fine-tuning. We evaluated two models, dslim/bert-large-NER and bert-largecased, and found that bert-large-cased consistently outperformed the former. Our approach demonstrated significant improvements in prediction accuracy and F1 scores, especially for less common entity classes. Future work could include pertaining with unlabeled data, exploring more powerful encoders like RoBERTa, and expanding the scope of manual annotations. This methodology has broader applications in NLP tasks where access to labeled data is limited.
Deep Time Warping for Multiple Time Series Alignment
Authors: Alireza Nourbakhsh, Hoda Mohammadzade
Date: 2025-02-22 00:00:00
Tasks: Dynamic Time Warping, Multiple Sequence Alignment, Time Series, Time Series Alignment

Time Series Alignment is a critical task in signal processing with numerous real-world applications. In practice, signals often exhibit temporal shifts and scaling, making classification on raw data prone to errors. This paper introduces a novel approach for Multiple Time Series Alignment (MTSA) leveraging Deep Learning techniques. While most existing methods primarily address Multiple Sequence Alignment (MSA) for protein and DNA sequences, there remains a significant gap in alignment methodologies for numerical time series. Additionally, conventional approaches typically focus on pairwise alignment, whereas our proposed method aligns all signals in a multiple manner (all the signals are aligned together at once). This innovation not only enhances alignment efficiency but also significantly improves computational speed. By decomposing into piece-wise linear sections, we introduce varying levels of complexity into the warping function. Additionally, our method ensures the satisfaction of three warping constraints: boundary, monotonicity, and continuity conditions. The utilization of a deep convolutional network allows us to employ a new loss function, addressing some limitations of Dynamic Time Warping (DTW). Experimental results on the UCR Archive 2018, comprising 129 time series datasets, demonstrate that employing our approach to align signals significantly enhances classification accuracy and warping average and also reduces the run time across the majority of these datasets.
A Gap Between the Gaussian RKHS and Neural Networks: An Infinite-Center Asymptotic Analysis
Authors: Akash Kumar, Rahul Parhi, Mikhail Belkin
Date: 2025-02-22 00:00:00
Tasks: Inductive Bias

Recent works have characterized the function-space inductive bias of infinite-width bounded-norm single-hidden-layer neural networks as a kind of bounded-variation-type space. This novel neural network Banach space encompasses many classical multivariate function spaces including certain Sobolev spaces and the spectral Barron spaces. Notably, this Banach space also includes functions that exhibit less classical regularity such as those that only vary in a few directions. On bounded domains, it is well-established that the Gaussian reproducing kernel Hilbert space (RKHS) strictly embeds into this Banach space, demonstrating a clear gap between the Gaussian RKHS and the neural network Banach space. It turns out that when investigating these spaces on unbounded domains, e.g., all of $\mathbb{R}^d$, the story is fundamentally different. We establish the following fundamental result: Certain functions that lie in the Gaussian RKHS have infinite norm in the neural network Banach space. This provides a nontrivial gap between kernel methods and neural networks by the exhibition of functions in which kernel methods can do strictly better than neural networks.
Exploring Sentiment Manipulation by LLM-Enabled Intelligent Trading Agents
Authors: David Byrd
Date: 2025-02-22 00:00:00
Tasks: Deep Reinforcement Learning, Language Modeling, Language Modelling, Large Language Model, reinforcement-learning, Reinforcement Learning

Companies across all economic sectors continue to deploy large language models at a rapid pace. Reinforcement learning is experiencing a resurgence of interest due to its association with the fine-tuning of language models from human feedback. Tool-chain language models control task-specific agents; if the converse has not already appeared, it soon will. In this paper, we present what we believe is the first investigation of an intelligent trading agent based on continuous deep reinforcement learning that also controls a large language model with which it can post to a social media feed observed by other traders. We empirically investigate the performance and impact of such an agent in a simulated financial market, finding that it learns to optimize its total reward, and thereby augment its profit, by manipulating the sentiment of the posts it produces. The paper concludes with discussion, limitations, and suggestions for future work.
Audio Visual Segmentation Through Text Embeddings
Authors: Kyungbok Lee, You Zhang, Zhiyao Duan
Date: 2025-02-22 00:00:00
Tasks: Segmentation

The goal of Audio-Visual Segmentation (AVS) is to localize and segment the sounding source objects from video frames. Research on AVS suffers from data scarcity due to the high cost of fine-grained manual annotations. Recent works attempt to overcome the challenge of limited data by leveraging the vision foundation model, Segment Anything Model (SAM), prompting it with audio to enhance its ability to segment sounding source objects. While this approach alleviates the model's burden on understanding visual modality by utilizing knowledge of pre-trained SAM, it does not address the fundamental challenge of learning audio-visual correspondence with limited data. To address this limitation, we propose \textbf{AV2T-SAM}, a novel framework that bridges audio features with the text embedding space of pre-trained text-prompted SAM. Our method leverages multimodal correspondence learned from rich text-image paired datasets to enhance audio-visual alignment. Furthermore, we introduce a novel feature, $\mathbf{\textit{\textbf{f}}_{CLIP} \odot \textit{\textbf{f}}_{CLAP}}$, which emphasizes shared semantics of audio and visual modalities while filtering irrelevant noise. Our approach outperforms existing methods on the AVSBench dataset by effectively utilizing pre-trained segmentation models and cross-modal semantic alignment. The source code is released at https://github.com/bok-bok/AV2T-SAM.
A generative approach to LLM harmfulness detection with special red flag tokens
Authors: Sophie Xhonneux, David Dobre, Mehrnaz Mofakhami, Leo Schwinn, Gauthier Gidel
Date: 2025-02-22 00:00:00

Most safety training methods for large language models (LLMs) based on fine-tuning rely on dramatically changing the output distribution of the model when faced with a harmful request, shifting it from an unsafe answer to a refusal to respond. These methods inherently compromise model capabilities and might make auto-regressive models vulnerable to attacks that make likely an initial token of affirmative response. To avoid that, we propose to expand the model's vocabulary with a special token we call red flag token (<rf>) and propose to fine-tune the model to generate this token at any time harmful content is generated or about to be generated. This novel safety training method effectively augments LLMs into generative classifiers of harmfulness at all times during the conversation. This method offers several advantages: it enables the model to explicitly learn the concept of harmfulness while marginally affecting the generated distribution, thus maintaining the model's utility. It also evaluates each generated answer rather than just the input prompt and provides a stronger defence against sampling-based attacks. In addition, it simplifies the evaluation of the model's robustness and reduces correlated failures when combined with a classifier. We further show an increased robustness to long contexts, and supervised fine-tuning attacks.
Personhood Credentials: Human-Centered Design Recommendation Balancing Security, Usability, and Trust
Authors: Ayae Ide, Tanusree Sharma
Date: 2025-02-22 00:00:00
Tasks: Friction

Building on related concepts, like, decentralized identifiers (DIDs), proof of personhood, anonymous credentials, personhood credentials (PHCs) emerged as an alternative approach, enabling individuals to verify to digital service providers that they are a person without disclosing additional information. However, new technologies might introduce some friction due to users misunderstandings and mismatched expectations. Despite their growing importance, limited research has been done on users perceptions and preferences regarding PHCs. To address this gap, we conducted competitive analysis, and semi-structured online user interviews with 23 participants from US and EU to provide concrete design recommendations for PHCs that incorporate user needs, adoption rules, and preferences. Our study -- (a)surfaces how people reason about unknown privacy and security guarantees of PHCs compared to current verification methods -- (b) presents the impact of several factors on how people would like to onboard and manage PHCs, including, trusted issuers (e.g. gov), ground truth data to issue PHC (e.g biometrics, physical id), and issuance system (e.g. centralized vs decentralized). In a think-aloud conceptual design session, participants recommended -- conceptualized design, such as periodic biometrics verification, time-bound credentials, visually interactive human-check, and supervision of government for issuance system. We propose actionable designs reflecting users preferences.
Auto-ADMET: An Effective and Interpretable AutoML Method for Chemical ADMET Property Prediction
Authors: Alex G. C. de Sá, David B. Ascher
Date: 2025-02-22 00:00:00
Tasks: AutoML, Computational chemistry, Drug Discovery, Property Prediction

Machine learning (ML) has been playing important roles in drug discovery in the past years by providing (pre-)screening tools for prioritising chemical compounds to pass through wet lab experiments. One of the main ML tasks in drug discovery is to build quantitative structure-activity relationship (QSAR) models, associating the molecular structure of chemical compounds with an activity or property. These properties -- including absorption, distribution, metabolism, excretion and toxicity (ADMET) -- are essential to model compound behaviour, activity and interactions in the organism. Although several methods exist, the majority of them do not provide an appropriate model's personalisation, yielding to bias and lack of generalisation to new data since the chemical space usually shifts from application to application. This fact leads to low predictive performance when completely new data is being tested by the model. The area of Automated Machine Learning (AutoML) emerged aiming to solve this issue, outputting tailored ML algorithms to the data at hand. Although an important task, AutoML has not been practically used to assist cheminformatics and computational chemistry researchers often, with just a few works related to the field. To address these challenges, this work introduces Auto-ADMET, an interpretable evolutionary-based AutoML method for chemical ADMET property prediction. Auto-ADMET employs a Grammar-based Genetic Programming (GGP) method with a Bayesian Network Model to achieve comparable or better predictive performance against three alternative methods -- standard GGP method, pkCSM and XGBOOST model -- on 12 benchmark chemical ADMET property prediction datasets. The use of a Bayesian Network model on Auto-ADMET's evolutionary process assisted in both shaping the search procedure and interpreting the causes of its AutoML performance.
Understanding Fixed Predictions via Confined Regions
Authors: Connor Lawless, Tsui-Wei Weng, Berk Ustun, Madeleine Udell
Date: 2025-02-22 00:00:00

Machine learning models are designed to predict outcomes using features about an individual, but fail to take into account how individuals can change them. Consequently, models can assign fixed predictions that deny individuals recourse to change their outcome. This work develops a new paradigm to identify fixed predictions by finding confined regions in which all individuals receive fixed predictions. We introduce the first method, ReVer, for this task, using tools from mixed-integer quadratically constrained programming. Our approach certifies recourse for out-of-sample data, provides interpretable descriptions of confined regions, and runs in seconds on real world datasets. We conduct a comprehensive empirical study of confined regions across diverse applications. Our results highlight that existing point-wise verification methods fail to discover confined regions, while ReVer provably succeeds.
An Expert Ensemble for Detecting Anomalous Scenes, Interactions, and Behaviors in Autonomous Driving
Authors: Tianchen Ji, Neeloy Chakraborty, Andre Schreiber, Katherine Driggs-Campbell
Date: 2025-02-23 00:00:00
Tasks: Anomaly Detection, Autonomous Driving, Self-Driving Cars, Trajectory Prediction, Unsupervised Anomaly Detection

As automated vehicles enter public roads, safety in a near-infinite number of driving scenarios becomes one of the major concerns for the widespread adoption of fully autonomous driving. The ability to detect anomalous situations outside of the operational design domain is a key component in self-driving cars, enabling us to mitigate the impact of abnormal ego behaviors and to realize trustworthy driving systems. On-road anomaly detection in egocentric videos remains a challenging problem due to the difficulties introduced by complex and interactive scenarios. We conduct a holistic analysis of common on-road anomaly patterns, from which we propose three unsupervised anomaly detection experts: a scene expert that focuses on frame-level appearances to detect abnormal scenes and unexpected scene motions; an interaction expert that models normal relative motions between two road participants and raises alarms whenever anomalous interactions emerge; and a behavior expert which monitors abnormal behaviors of individual objects by future trajectory prediction. To combine the strengths of all the modules, we propose an expert ensemble (Xen) using a Kalman filter, in which the final anomaly score is absorbed as one of the states and the observations are generated by the experts. Our experiments employ a novel evaluation protocol for realistic model performance, demonstrate superior anomaly detection performance than previous methods, and show that our framework has potential in classifying anomaly types using unsupervised learning on a large-scale on-road anomaly dataset.