pwc-archive/papers-with-abstracts huggingface dataset:
Synergistic Fusion of Multi-Source Knowledge via Evidence Theory for High-Entropy Alloy Discovery
Authors: Minh-Quyet Ha, Dinh-Khiet Le, Duc-Anh Dao, Tien-Sinh Vu, Duong-Nguyen Nguyen, Viet-Cuong Nguyen, Hiori Kino, Van-Nam Huynh, Hieu-Chi Dam
Date: 2025-02-20 00:00:00
Tasks: Efficient Exploration, Transfer Learning

Discovering novel high-entropy alloys (HEAs) with desirable properties is challenging due to the vast compositional space and complex phase formation mechanisms. Efficient exploration of this space requires a strategic approach that integrates heterogeneous knowledge sources. Here, we propose a framework that systematically combines knowledge extracted from computational material datasets with domain knowledge distilled from scientific literature using large language models (LLMs). A central feature of this approach is the explicit consideration of element substitutability, identifying chemically similar elements that can be interchanged to potentially stabilize desired HEAs. Dempster-Shafer theory, a mathematical framework for reasoning under uncertainty, is employed to model and combine substitutabilities based on aggregated evidence from multiple sources. The framework predicts the phase stability of candidate HEA compositions and is systematically evaluated on both quaternary alloy systems, demonstrating superior performance compared to baseline machine learning models and methods reliant on single-source evidence in cross-validation experiments. By leveraging multi-source knowledge, the framework retains robust predictive power even when key elements are absent from the training data, underscoring its potential for knowledge transfer and extrapolation. Furthermore, the enhanced interpretability of the methodology offers insights into the fundamental factors governing HEA formation. Overall, this work provides a promising strategy for accelerating HEA discovery by integrating computational and textual knowledge sources, enabling efficient exploration of vast compositional spaces with improved generalization and interpretability.
CER: Confidence Enhanced Reasoning in LLMs
Authors: Ali Razghandi, Seyed Mohammad Hadi Hosseini, Mahdieh Soleymani Baghshah
Date: 2025-02-20 00:00:00
Tasks: Math, Mathematical Reasoning

Ensuring the reliability of Large Language Models (LLMs) in complex reasoning tasks remains a formidable challenge, particularly in scenarios that demand precise mathematical calculations and knowledge-intensive open-domain generation. In this work, we introduce an uncertainty-aware framework designed to enhance the accuracy of LLM responses by systematically incorporating model confidence at critical decision points. We propose an approach that encourages multi-step reasoning in LLMs and quantify the confidence of intermediate answers such as numerical results in mathematical reasoning and proper nouns in open-domain generation. Then, the overall confidence of each reasoning chain is evaluated based on confidence of these critical intermediate steps. Finally, we aggregate the answer of generated response paths in a way that reflects the reliability of each generated content (as opposed to self-consistency in which each generated chain contributes equally to majority voting). We conducted extensive experiments in five datasets, three mathematical datasets and two open-domain datasets, using four LLMs. The results consistently validate the effectiveness of our novel confidence aggregation method, leading to an accuracy improvement of up to 7.4% and 5.8% over baseline approaches in math and open-domain generation tasks, respectively. Code is publicly available at https://github.com/ Aquasar11/CER.
Beyond the Surface: Uncovering Implicit Locations with LLMs for Personalized Local News
Authors: Gali Katz, Hai Sitton, Guy Gonen, Yohay Kaplan
Date: 2025-02-20 00:00:00
Tasks: Articles, Classification, Knowledge Graphs, named-entity-recognition, Named Entity Recognition, Named Entity Recognition (NER), NER, News Recommendation, Recommendation Systems

News recommendation systems personalize homepage content to boost engagement, but factors like content type, editorial stance, and geographic focus impact recommendations. Local newspapers balance coverage across regions, yet identifying local articles is challenging due to implicit location cues like slang or landmarks. Traditional methods, such as Named Entity Recognition (NER) and Knowledge Graphs, infer locations, but Large Language Models (LLMs) offer new possibilities while raising concerns about accuracy and explainability. This paper explores LLMs for local article classification in Taboola's "Homepage For You" system, comparing them to traditional techniques. Key findings: (1) Knowledge Graphs enhance NER models' ability to detect implicit locations, (2) LLMs outperform traditional methods, and (3) LLMs can effectively identify local content without requiring Knowledge Graph integration. Offline evaluations showed LLMs excel at implicit location classification, while online A/B tests showed a significant increased in local views. A scalable pipeline integrating LLM-based location classification boosted local article distribution by 27%, preserving newspapers' brand identity and enhancing homepage personalization.
Disentangled Latent Spaces for Reduced Order Models using Deterministic Autoencoders
Authors: Henning Schwarz, Pyei Phyo Lin, Jens-Peter M. Zemke, Thomas Rung
Date: 2025-02-20 00:00:00
Tasks: Dimensionality Reduction

Data-driven reduced-order models based on autoencoders generally lack interpretability compared to classical methods such as the proper orthogonal decomposition. More interpretability can be gained by disentangling the latent variables and analyzing the resulting modes. For this purpose, probabilistic $\beta$-variational autoencoders ($\beta$-VAEs) are frequently used in computational fluid dynamics and other simulation sciences. Using a benchmark periodic flow dataset, we show that competitive results can be achieved using non-probabilistic autoencoder approaches that either promote orthogonality or penalize correlation between latent variables. Compared to probabilistic autoencoders, these approaches offer more robustness with respect to the choice of hyperparameters entering the loss function. We further demonstrate the ability of a non-probabilistic approach to identify a reduced number of active latent variables by introducing a correlation penalty, a function also known from the use of $\beta$-VAE. The investigated probabilistic and non-probabilistic autoencoder models are finally used for the dimensionality reduction of aircraft ditching loads, which serves as an industrial application in this work.
Not All Data are Good Labels: On the Self-supervised Labeling for Time Series Forecasting
Authors: Yuxuan Yang, Dalin Zhang, Yuxuan Liang, Hua Lu, Huan Li, Gang Chen
Date: 2025-02-20 00:00:00
Tasks: All, Self-Supervised Learning, Time Series, Time Series Forecasting

Time Series Forecasting (TSF) is a crucial task in various domains, yet existing TSF models rely heavily on high-quality data and insufficiently exploit all available data. This paper explores a novel self-supervised approach to re-label time series datasets by inherently constructing candidate datasets. During the optimization of a simple reconstruction network, intermediates are used as pseudo labels in a self-supervised paradigm, improving generalization for any predictor. We introduce the Self-Correction with Adaptive Mask (SCAM), which discards overfitted components and selectively replaces them with pseudo labels generated from reconstructions. Additionally, we incorporate Spectral Norm Regularization (SNR) to further suppress overfitting from a loss landscape perspective. Our experiments on eleven real-world datasets demonstrate that SCAM consistently improves the performance of various backbone models. This work offers a new perspective on constructing datasets and enhancing the generalization of TSF models through self-supervised learning.
Sculpting [CLS] Features for Pre-Trained Model-Based Class-Incremental Learning
Authors: Murat Onur Yildirim, Elif Ceren Gok Yildirim, Joaquin Vanschoren
Date: 2025-02-20 00:00:00
Tasks: class-incremental learning, Class Incremental Learning, General Knowledge, Incremental Learning, parameter-efficient fine-tuning

Class-incremental learning requires models to continually acquire knowledge of new classes without forgetting old ones. Although pre-trained models have demonstrated strong performance in class-incremental learning, they remain susceptible to catastrophic forgetting when learning new concepts. Excessive plasticity in the models breaks generalizability and causes forgetting, while strong stability results in insufficient adaptation to new classes. This necessitates effective adaptation with minimal modifications to preserve the general knowledge of pre-trained models. To address this challenge, we first introduce a new parameter-efficient fine-tuning module 'Learn and Calibrate', or LuCA, designed to acquire knowledge through an adapter-calibrator couple, enabling effective adaptation with well-refined feature representations. Second, for each learning session, we deploy a sparse LuCA module on top of the last token just before the classifier, which we refer to as 'Token-level Sparse Calibration and Adaptation', or TOSCA. This strategic design improves the orthogonality between the modules and significantly reduces both training and inference complexity. By leaving the generalization capabilities of the pre-trained models intact and adapting exclusively via the last token, our approach achieves a harmonious balance between stability and plasticity. Extensive experiments demonstrate TOSCA's state-of-the-art performance while introducing ~8 times fewer parameters compared to prior methods.
Determining Layer-wise Sparsity for Large Language Models Through a Theoretical Perspective
Authors: Weizhong Huang, Yuxin Zhang, Xiawu Zheng, Fei Chao, Rongrong Ji
Date: 2025-02-20 00:00:00
Tasks: CPU, GPU

In this paper, we address the challenge of determining the layer-wise sparsity rates of large language models (LLMs) through a theoretical perspective. Specifically, we identify a critical issue of ''$\textbf{reconstruction error explosion}$'' in existing LLMs sparsification methods. This refers to the cumulative effect of reconstruction errors throughout the sparsification process, where errors from earlier layers propagate and amplify in subsequent layers. As a result, the overall reconstruction error increases significantly, leading to a substantial degradation in model performance. Through theoretical analysis, we derive a simple yet effective approach to layer-wise sparsity allocation that mitigates this issue. Our method uses a monotonically increasing arithmetic progression, reducing the process of determining sparsity rates for multiple layers to the determination of a single common difference hyperparameter. Remarkably, this allows for the optimal layer-wise sparsity rates to be identified with just a few trials. Both our theoretical analysis and experimental results demonstrate that this sparsity allocation scheme is near optimal. Extensive experiments show that our method significantly improves the performance of sparse LLMs across various architectures, outperforming existing layer-wise sparsity methods. Furthermore, it enhances the performance of various compression techniques and is applicable to vision and multimodal models. Notably, our method achieves a reduction of 52.10 in perplexity for the 70$\%$ sparse LLaMA2-7B model obtained via Wanda, improves average zero-shot accuracy by 10.50$\%$, and delivers speedups of 2.63$\times$ and 2.23$\times$ on CPU and GPU, respectively.
Sparse Activations as Conformal Predictors
Authors: Margarida M. Campos, João Calém, Sophia Sklaviadis, Mário A. T. Figueiredo, André F. T. Martins
Date: 2025-02-20 00:00:00
Tasks: Conformal Prediction, Prediction, text-classification, Text Classification, Uncertainty Quantification

Conformal prediction is a distribution-free framework for uncertainty quantification that replaces point predictions with sets, offering marginal coverage guarantees (i.e., ensuring that the prediction sets contain the true label with a specified probability, in expectation). In this paper, we uncover a novel connection between conformal prediction and sparse softmax-like transformations, such as sparsemax and $\gamma$-entmax (with $\gamma > 1$), which may assign nonzero probability only to a subset of labels. We introduce new non-conformity scores for classification that make the calibration process correspond to the widely used temperature scaling method. At test time, applying these sparse transformations with the calibrated temperature leads to a support set (i.e., the set of labels with nonzero probability) that automatically inherits the coverage guarantees of conformal prediction. Through experiments on computer vision and text classification benchmarks, we demonstrate that the proposed method achieves competitive results in terms of coverage, efficiency, and adaptiveness compared to standard non-conformity scores based on softmax.
Ray-Tracing for Conditionally Activated Neural Networks
Authors: Claudio Gallicchio, Giuseppe Nuti
Date: 2025-02-20 00:00:00
Tasks: Mixture-of-Experts

In this paper, we introduce a novel architecture for conditionally activated neural networks combining a hierarchical construction of multiple Mixture of Experts (MoEs) layers with a sampling mechanism that progressively converges to an optimized configuration of expert activation. This methodology enables the dynamic unfolding of the network's architecture, facilitating efficient path-specific training. Experimental results demonstrate that this approach achieves competitive accuracy compared to conventional baselines while significantly reducing the parameter count required for inference. Notably, this parameter reduction correlates with the complexity of the input patterns, a property naturally emerging from the network's operational dynamics without necessitating explicit auxiliary penalty functions.
PREM: Privately Answering Statistical Queries with Relative Error
Authors: Badih Ghazi, Cristóbal Guzmán, Pritish Kamath, Alexander Knop, Ravi Kumar, Pasin Manurangsi, Sushant Sachdeva
Date: 2025-02-20 00:00:00

We introduce $\mathsf{PREM}$ (Private Relative Error Multiplicative weight update), a new framework for generating synthetic data that achieves a relative error guarantee for statistical queries under $(\varepsilon, \delta)$ differential privacy (DP). Namely, for a domain ${\cal X}$, a family ${\cal F}$ of queries $f : {\cal X} \to \{0, 1\}$, and $\zeta > 0$, our framework yields a mechanism that on input dataset $D \in {\cal X}^n$ outputs a synthetic dataset $\widehat{D} \in {\cal X}^n$ such that all statistical queries in ${\cal F}$ on $D$, namely $\sum_{x \in D} f(x)$ for $f \in {\cal F}$, are within a $1 \pm \zeta$ multiplicative factor of the corresponding value on $\widehat{D}$ up to an additive error that is polynomial in $\log |{\cal F}|$, $\log |{\cal X}|$, $\log n$, $\log(1/\delta)$, $1/\varepsilon$, and $1/\zeta$. In contrast, any $(\varepsilon, \delta)$-DP mechanism is known to require worst-case additive error that is polynomial in at least one of $n, |{\cal F}|$, or $|{\cal X}|$. We complement our algorithm with nearly matching lower bounds.
Dynamic Low-Rank Sparse Adaptation for Large Language Models
Authors: Weizhong Huang, Yuxin Zhang, Xiawu Zheng, Yang Liu, Jing Lin, Yiwu Yao, Rongrong Ji
Date: 2025-02-20 00:00:00
Tasks: CPU, GPU

Despite the efficacy of network sparsity in alleviating the deployment strain of Large Language Models (LLMs), it endures significant performance degradation. Applying Low-Rank Adaptation (LoRA) to fine-tune the sparse LLMs offers an intuitive approach to counter this predicament, while it holds shortcomings include: 1) The inability to integrate LoRA weights into sparse LLMs post-training, and 2) Insufficient performance recovery at high sparsity ratios. In this paper, we introduce dynamic Low-rank Sparse Adaptation (LoSA), a novel method that seamlessly integrates low-rank adaptation into LLM sparsity within a unified framework, thereby enhancing the performance of sparse LLMs without increasing the inference latency. In particular, LoSA dynamically sparsifies the LoRA outcomes based on the corresponding sparse weights during fine-tuning, thus guaranteeing that the LoRA module can be integrated into the sparse LLMs post-training. Besides, LoSA leverages Representation Mutual Information (RMI) as an indicator to determine the importance of layers, thereby efficiently determining the layer-wise sparsity rates during fine-tuning. Predicated on this, LoSA adjusts the rank of the LoRA module based on the variability in layer-wise reconstruction errors, allocating an appropriate fine-tuning for each layer to reduce the output discrepancies between dense and sparse LLMs. Extensive experiments tell that LoSA can efficiently boost the efficacy of sparse LLMs within a few hours, without introducing any additional inferential burden. For example, LoSA reduced the perplexity of sparse LLaMA-2-7B by 68.73 and increased zero-shot accuracy by 16.32$\%$, achieving a 2.60$\times$ speedup on CPU and 2.23$\times$ speedup on GPU, requiring only 45 minutes of fine-tuning on a single NVIDIA A100 80GB GPU. Code is available at https://github.com/wzhuang-xmu/LoSA.
Learning from Reward-Free Offline Data: A Case for Planning with Latent Dynamics Models
Authors: Vlad Sobal, Wancong Zhang, Kynghyun Cho, Randall Balestriero, Tim G. J. Rudner, Yann Lecun
Date: 2025-02-20 00:00:00
Tasks: Reinforcement Learning (RL), Zero-shot Generalization

A long-standing goal in AI is to build agents that can solve a variety of tasks across different environments, including previously unseen ones. Two dominant approaches tackle this challenge: (i) reinforcement learning (RL), which learns policies through trial and error, and (ii) optimal control, which plans actions using a learned or known dynamics model. However, their relative strengths and weaknesses remain underexplored in the setting where agents must learn from offline trajectories without reward annotations. In this work, we systematically analyze the performance of different RL and control-based methods under datasets of varying quality. On the RL side, we consider goal-conditioned and zero-shot approaches. On the control side, we train a latent dynamics model using the Joint Embedding Predictive Architecture (JEPA) and use it for planning. We study how dataset properties-such as data diversity, trajectory quality, and environment variability-affect the performance of these approaches. Our results show that model-free RL excels when abundant, high-quality data is available, while model-based planning excels in generalization to novel environment layouts, trajectory stitching, and data-efficiency. Notably, planning with a latent dynamics model emerges as a promising approach for zero-shot generalization from suboptimal data.
Probabilistic Robustness in Deep Learning: A Concise yet Comprehensive Guide
Authors: Xingyu Zhao
Date: 2025-02-20 00:00:00
Tasks: Adversarial Robustness, Benchmarking, Deep Learning

Deep learning (DL) has demonstrated significant potential across various safety-critical applications, yet ensuring its robustness remains a key challenge. While adversarial robustness has been extensively studied in worst-case scenarios, probabilistic robustness (PR) offers a more practical perspective by quantifying the likelihood of failures under stochastic perturbations. This paper provides a concise yet comprehensive overview of PR, covering its formal definitions, evaluation and enhancement methods. We introduce a reformulated ''min-max'' optimisation framework for adversarial training specifically designed to improve PR. Furthermore, we explore the integration of PR verification evidence into system-level safety assurance, addressing challenges in translating DL model-level robustness to system-level claims. Finally, we highlight open research questions, including benchmarking PR evaluation methods, extending PR to generative AI tasks, and developing rigorous methodologies and case studies for system-level integration.
Spatial Distribution-Shift Aware Knowledge-Guided Machine Learning
Authors: Arun Sharma, Majid Farhadloo, Mingzhou Yang, Ruolei Zeng, Subhankar Ghosh, Shashi Shekhar
Date: 2025-02-20 00:00:00

Given inputs of diverse soil characteristics and climate data gathered from various regions, we aimed to build a model to predict accurate land emissions. The problem is important since accurate quantification of the carbon cycle in agroecosystems is crucial for mitigating climate change and ensuring sustainable food production. Predicting accurate land emissions is challenging since calibrating the heterogeneous nature of soil properties, moisture, and environmental conditions is hard at decision-relevant scales. Traditional approaches do not adequately estimate land emissions due to location-independent parameters failing to leverage the spatial heterogeneity and also require large datasets. To overcome these limitations, we proposed Spatial Distribution-Shift Aware Knowledge-Guided Machine Learning (SDSA-KGML), which leverages location-dependent parameters that account for significant spatial heterogeneity in soil moisture from multiple sites within the same region. Experimental results demonstrate that SDSA-KGML models achieve higher local accuracy for the specified states in the Midwest Region.
Generating $π$-Functional Molecules Using STGG+ with Active Learning
Authors: Alexia Jolicoeur-Martineau, Yan Zhang, Boris Knyazev, Aristide Baratin, Cheng-Hao Liu
Date: 2025-02-20 00:00:00
Tasks: Active Learning, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Generating novel molecules with out-of-distribution properties is a major challenge in molecular discovery. While supervised learning methods generate high-quality molecules similar to those in a dataset, they struggle to generalize to out-of-distribution properties. Reinforcement learning can explore new chemical spaces but often conducts 'reward-hacking' and generates non-synthesizable molecules. In this work, we address this problem by integrating a state-of-the-art supervised learning method, STGG+, in an active learning loop. Our approach iteratively generates, evaluates, and fine-tunes STGG+ to continuously expand its knowledge. We denote this approach STGG+AL. We apply STGG+AL to the design of organic $\pi$-functional materials, specifically two challenging tasks: 1) generating highly absorptive molecules characterized by high oscillator strength and 2) designing absorptive molecules with reasonable oscillator strength in the near-infrared (NIR) range. The generated molecules are validated and rationalized in-silico with time-dependent density functional theory. Our results demonstrate that our method is highly effective in generating novel molecules with high oscillator strength, contrary to existing methods such as reinforcement learning (RL) methods. We open-source our active-learning code along with our Conjugated-xTB dataset containing 2.9 million $\pi$-conjugated molecules and the function for approximating the oscillator strength and absorption wavelength (based on sTDA-xTB).