pwc-archive/papers-with-abstracts huggingface dataset:
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks
Authors: Xinyu Wang, Jinbo Bi, Minghu Song
Date: 2025-05-01 00:00:00
Tasks: Deep Reinforcement Learning, Drug Design, Drug Discovery, Large Language Model, Reinforcement Learning (RL)

SMILES-based molecule generation has emerged as a powerful approach in drug discovery. Deep reinforcement learning (RL) using large language model (LLM) has been incorporated into the molecule generation process to achieve high matching score in term of likelihood of desired molecule candidates. However, a critical challenge in this approach is catastrophic forgetting during the RL phase, where knowledge such as molecule validity, which often exceeds 99\% during pretraining, significantly deteriorates. Current RL algorithms applied in drug discovery, such as REINVENT, use prior models as anchors to retian pretraining knowledge, but these methods lack robust exploration mechanisms. To address these issues, we propose Partial SMILES Validation-PPO (PSV-PPO), a novel RL algorithm that incorporates real-time partial SMILES validation to prevent catastrophic forgetting while encouraging exploration. Unlike traditional RL approaches that validate molecule structures only after generating entire sequences, PSV-PPO performs stepwise validation at each auto-regressive step, evaluating not only the selected token candidate but also all potential branches stemming from the prior partial sequence. This enables early detection of invalid partial SMILES across all potential paths. As a result, PSV-PPO maintains high validity rates even during aggressive exploration of the vast chemical space. Our experiments on the PMO and GuacaMol benchmark datasets demonstrate that PSV-PPO significantly reduces the number of invalid generated structures while maintaining competitive exploration and optimization performance. While our work primarily focuses on maintaining validity, the framework of PSV-PPO can be extended in future research to incorporate additional forms of valuable domain knowledge, further enhancing reinforcement learning applications in drug discovery.
Uncertainty-Guided Self-Questioning and Answering for Video-Language Alignment
Authors: Jin Chen, Kaijing Ma, Haojian Huang, Han Fang, Hao Sun, Mehdi Hosseinzadeh, Zhe Liu
Date: 2024-09-17 00:00:00
Tasks: Question Answering, Video Question Answering

The development of multi-modal models has been rapidly advancing, with some demonstrating remarkable capabilities. However, annotating video-text pairs remains expensive and insufficient. Take video question answering (VideoQA) tasks as an example, human annotated questions and answers often cover only part of the video, since the corresponding text is often short and monotonous, leading to underutilization of video. To address this, we propose a Bootstrapping Video-Language Alignment framework (BoViLA), a self-training method that augments question samples during training process through LLM-based self-questioning and answering, which help model exploit video information and the internal knowledge of LLMs more thoroughly to improve modality alignment. However, low-quality self-generated questions may instead contaminate the performance, especially in the early stages of training, as we have observed in our experiments. To filter bad self-generated questions, we introduce Evidential Deep Learning (EDL) to estimate uncertainty and assess the quality of self-generated questions by evaluating the modality alignment within the context. To the best of our knowledge, this work is the first to explore LLM-based self-training frameworks for modality alignment. We evaluate BoViLA on five strong VideoQA benchmarks, where it outperforms several state-of-the-art methods and demonstrate its effectiveness and generality. Additionally, we provide extensive analyses of the self-training framework and the EDL-based uncertainty filtering mechanism. The code will be made available.
Subspace-Distance-Enabled Active Learning for Efficient Data-Driven Model Reduction of Parametric Dynamical Systems
Authors: Harshit Kapadia, Peter Benner, Lihong Feng
Date: 2025-05-01 00:00:00
Tasks: Active Learning

In situations where the solution of a high-fidelity dynamical system needs to be evaluated repeatedly, over a vast pool of parametric configurations and in absence of access to the underlying governing equations, data-driven model reduction techniques are preferable. We propose a novel active learning approach to build a parametric data-driven reduced-order model (ROM) by greedily picking the most important parameter samples from the parameter domain. As a result, during the ROM construction phase, the number of high-fidelity solutions dynamically grow in a principled fashion. The high-fidelity solution snapshots are expressed in several parameter-specific linear subspaces, with the help of proper orthogonal decomposition (POD), and the relative distance between these subspaces is used as a guiding mechanism to perform active learning. For successfully achieving this, we provide a distance measure to evaluate the similarity between pairs of linear subspaces with different dimensions, and also show that this distance measure is a metric. The usability of the proposed subspace-distance-enabled active learning (SDE-AL) framework is demonstrated by augmenting two existing non-intrusive reduced-order modeling approaches, and providing their active-learning-driven (ActLearn) extensions, namely, SDE-ActLearn-POD-KSNN, and SDE-ActLearn-POD-NN. Furthermore, we report positive results for two parametric physical models, highlighting the efficiency of the proposed SDE-AL approach.
Generative Machine Learning in Adaptive Control of Dynamic Manufacturing Processes: A Review
Authors: Suk Ki Lee, Hyunwoong Ko
Date: 2025-04-30 00:00:00

Dynamic manufacturing processes exhibit complex characteristics defined by time-varying parameters, nonlinear behaviors, and uncertainties. These characteristics require sophisticated in-situ monitoring techniques utilizing multimodal sensor data and adaptive control systems that can respond to real-time feedback while maintaining product quality. Recently, generative machine learning (ML) has emerged as a powerful tool for modeling complex distributions and generating synthetic data while handling these manufacturing uncertainties. However, adopting these generative technologies in dynamic manufacturing systems lacks a functional control-oriented perspective to translate their probabilistic understanding into actionable process controls while respecting constraints. This review presents a functional classification of Prediction-Based, Direct Policy, Quality Inference, and Knowledge-Integrated approaches, offering a perspective for understanding existing ML-enhanced control systems and incorporating generative ML. The analysis of generative ML architectures within this framework demonstrates control-relevant properties and potential to extend current ML-enhanced approaches where conventional methods prove insufficient. We show generative ML's potential for manufacturing control through decision-making applications, process guidance, simulation, and digital twins, while identifying critical research gaps: separation between generation and control functions, insufficient physical understanding of manufacturing phenomena, and challenges adapting models from other domains. To address these challenges, we propose future research directions aimed at developing integrated frameworks that combine generative ML and control technologies to address the dynamic complexities of modern manufacturing systems.
Very High-Resolution Forest Mapping with TanDEM-X InSAR Data and Self-Supervised Learning
Authors: José-Luis Bueso-Bello, Benjamin Chauvel, Daniel Carcereri, Philipp Posovszky, Pietro Milillo, Jennifer Ruiz, Juan-Carlos Fernández-Diaz, Carolina González, Michele Martone, Ronny Hänsch, Paola Rizzoli
Date: 2025-05-06 00:00:00
Tasks: Self-Supervised Learning

Deep learning models have shown encouraging capabilities for mapping accurately forests at medium resolution with TanDEM-X interferometric SAR data. Such models, as most of current state-of-the-art deep learning techniques in remote sensing, are trained in a fully-supervised way, which requires a large amount of labeled data for training and validation. In this work, our aim is to exploit the high-resolution capabilities of the TanDEM-X mission to map forests at 6 m. The goal is to overcome the intrinsic limitations posed by midresolution products, which affect, e.g., the detection of narrow roads within vegetated areas and the precise delineation of forested regions contours. To cope with the lack of extended reliable reference datasets at such a high resolution, we investigate self-supervised learning techniques for extracting highly informative representations from the input features, followed by a supervised training step with a significantly smaller number of reliable labels. A 1 m resolution forest/non-forest reference map over Pennsylvania, USA, allows for comparing different training approaches for the development of an effective forest mapping framework with limited labeled samples. We select the best-performing approach over this test region and apply it in a real-case forest mapping scenario over the Amazon rainforest, where only very few labeled data at high resolution are available. In this challenging scenario, the proposed self-supervised framework significantly enhances the classification accuracy with respect to fully-supervised methods, trained using the same amount of labeled data, representing an extremely promising starting point for large-scale, very high-resolution forest mapping with TanDEM-X data.
Multi-level datasets training method in Physics-Informed Neural Networks
Authors: Yao-Hsuan Tsai, Hsiao-Tung Juan, Pao-Hsiung Chiu, Chao-An Lin
Date: 2025-04-30 00:00:00
Tasks: Transfer Learning

Physics-Informed Neural Networks have emerged as a promising methodology for solving PDEs, gaining significant attention in computer science and various physics-related fields. Despite being demonstrated the ability to incorporate the physics of laws for versatile applications, PINNs still struggle with the challenging problems which are stiff to be solved and/or have high-frequency components in the solutions, resulting in accuracy and convergence issues. It may not only increase computational costs, but also lead to accuracy loss or solution divergence. In this study, an alternative approach is proposed to mitigate the above-mentioned problems. Inspired by the multi-grid method in CFD community, the underlying idea of the current approach is to efficiently remove different frequency errors via training with different levels of training samples, resulting in a simpler way to improve the training accuracy without spending time in fine-tuning of neural network structures, loss weights as well as hyperparameters. To demonstrate the efficacy of current approach, we first investigate canonical 1D ODE with high-frequency component and 2D convection-diffusion equation with V-cycle training strategy. Finally, the current method is employed for the classical benchmark problem of steady Lid-driven cavity flows at different Reynolds numbers, to investigate the applicability and efficacy for the problem involved multiple modes of high and low frequency. By virtue of various training sequence modes, improvement through predictions lead to 30% to 60% accuracy improvement. We also investigate the synergies between current method and transfer learning techniques for more challenging problems (i.e., higher Re). From the present results, it also revealed that the current framework can produce good predictions even for the case of Re=5000, demonstrating the ability to solve complex high-frequency PDEs.
Redundancy Analysis and Mitigation for Machine Learning-Based Process Monitoring of Additive Manufacturing
Authors: Jiarui Xie, Yaoyao Fiona Zhao
Date: 2025-04-30 00:00:00
Tasks: Defect Detection, Transfer Learning

The deployment of machine learning (ML)-based process monitoring systems has significantly advanced additive manufacturing (AM) by enabling real-time defect detection, quality assessment, and process optimization. However, redundancy is a critical yet often overlooked challenge in the deployment and operation of ML-based AM process monitoring systems. Excessive redundancy leads to increased equipment costs, compromised model performance, and high computational requirements, posing barriers to industrial adoption. However, existing research lacks a unified definition of redundancy and a systematic framework for its evaluation and mitigation. This paper defines redundancy in ML-based AM process monitoring and categorizes it into sample-level, feature-level, and model-level redundancy. A comprehensive multi-level redundancy mitigation (MLRM) framework is proposed, incorporating advanced methods such as data registration, downscaling, cross-modality knowledge transfer, and model pruning to systematically reduce redundancy while improving model performance. The framework is validated through an ML-based in-situ defect detection case study for directed energy deposition (DED), demonstrating a 91% reduction in latency, a 47% decrease in error rate, and a 99.4% reduction in storage requirements. Additionally, the proposed approach lowers sensor costs and energy consumption, enabling a lightweight, cost-effective, and scalable monitoring system. By defining redundancy and introducing a structured mitigation framework, this study establishes redundancy analysis and mitigation as a key enabler of efficient ML-based process monitoring in production environments.
Discovering Governing Equations of Geomagnetic Storm Dynamics with Symbolic Regression
Authors: Stefano Markidis, Jonah Ekelund, Luca Pennati, Andong Hu, Ivy Peng
Date: 2025-04-25 00:00:00
Tasks: regression, Symbolic Regression

Geomagnetic storms are large-scale disturbances of the Earth's magnetosphere driven by solar wind interactions, posing significant risks to space-based and ground-based infrastructure. The Disturbance Storm Time (Dst) index quantifies geomagnetic storm intensity by measuring global magnetic field variations. This study applies symbolic regression to derive data-driven equations describing the temporal evolution of the Dst index. We use historical data from the NASA OMNIweb database, including solar wind density, bulk velocity, convective electric field, dynamic pressure, and magnetic pressure. The PySR framework, an evolutionary algorithm-based symbolic regression library, is used to identify mathematical expressions linking dDst/dt to key solar wind. The resulting models include a hierarchy of complexity levels and enable a comparison with well-established empirical models such as the Burton-McPherron-Russell and O'Brien-McPherron models. The best-performing symbolic regression models demonstrate superior accuracy in most cases, particularly during moderate geomagnetic storms, while maintaining physical interpretability. Performance evaluation on historical storm events includes the 2003 Halloween Storm, the 2015 St. Patrick's Day Storm, and a 2017 moderate storm. The results provide interpretable, closed-form expressions that capture nonlinear dependencies and thresholding effects in Dst evolution.
SD-VSum: A Method and Dataset for Script-Driven Video Summarization
Authors: Manolis Mylonas, Evlampios Apostolidis, Vasileios Mezaris
Date: 2025-05-06 00:00:00
Tasks: Video Summarization

In this work, we introduce the task of script-driven video summarization, which aims to produce a summary of the full-length video by selecting the parts that are most relevant to a user-provided script outlining the visual content of the desired summary. Following, we extend a recently-introduced large-scale dataset for generic video summarization (VideoXum) by producing natural language descriptions of the different human-annotated summaries that are available per video. In this way we make it compatible with the introduced task, since the available triplets of ``video, summary and summary description'' can be used for training a method that is able to produce different summaries for a given video, driven by the provided script about the content of each summary. Finally, we develop a new network architecture for script-driven video summarization (SD-VSum), that relies on the use of a cross-modal attention mechanism for aligning and fusing information from the visual and text modalities. Our experimental evaluations demonstrate the advanced performance of SD-VSum against state-of-the-art approaches for query-driven and generic (unimodal and multimodal) summarization from the literature, and document its capacity to produce video summaries that are adapted to each user's needs about their content.
A Machine Learning Approach For Bitcoin Forecasting
Authors: Stefano Sossi-Rojas, Gissel Velarde, Damian Zieba
Date: 2025-04-25 00:00:00
Tasks: Time Series

Bitcoin is one of the cryptocurrencies that is gaining more popularity in recent years. Previous studies have shown that closing price alone is not enough to forecast stock market series. We introduce a new set of time series and demonstrate that a subset is necessary to improve directional accuracy based on a machine learning ensemble. In our experiments, we study which time series and machine learning algorithms deliver the best results. We found that the most relevant time series that contribute to improving directional accuracy are Open, High and Low, with the largest contribution of Low in combination with an ensemble of Gated Recurrent Unit network and a baseline forecast. The relevance of other Bitcoin-related features that are not price-related is negligible. The proposed method delivers similar performance to the state-of-the-art when observing directional accuracy.
Artificial Behavior Intelligence: Technology, Challenges, and Future Directions
Authors: KangHyun Jo, Jehwan Choi, Kwanho Kim, Seongmin Kim, Duy-Linh Nguyen, Xuan-Thuy Vo, Adri Priadana, Tien-Dat Tran
Date: 2025-05-06 00:00:00
Tasks: Autonomous Driving, Emotion Recognition, Knowledge Distillation, Pose Estimation

Understanding and predicting human behavior has emerged as a core capability in various AI application domains such as autonomous driving, smart healthcare, surveillance systems, and social robotics. This paper defines the technical framework of Artificial Behavior Intelligence (ABI), which comprehensively analyzes and interprets human posture, facial expressions, emotions, behavioral sequences, and contextual cues. It details the essential components of ABI, including pose estimation, face and emotion recognition, sequential behavior analysis, and context-aware modeling. Furthermore, we highlight the transformative potential of recent advances in large-scale pretrained models, such as large language models (LLMs), vision foundation models, and multimodal integration models, in significantly improving the accuracy and interpretability of behavior recognition. Our research team has a strong interest in the ABI domain and is actively conducting research, particularly focusing on the development of intelligent lightweight models capable of efficiently inferring complex human behaviors. This paper identifies several technical challenges that must be addressed to deploy ABI in real-world applications including learning behavioral intelligence from limited data, quantifying uncertainty in complex behavior prediction, and optimizing model structures for low-power, real-time inference. To tackle these challenges, our team is exploring various optimization strategies including lightweight transformers, graph-based recognition architectures, energy-aware loss functions, and multimodal knowledge distillation, while validating their applicability in real-time environments.
SMARTFinRAG: Interactive Modularized Financial RAG Benchmark
Authors: Yiwei Zha
Date: 2025-04-25 00:00:00
Tasks: Language Modeling, Language Modelling, RAG, Retrieval

Financial sectors are rapidly adopting language model technologies, yet evaluating specialized RAG systems in this domain remains challenging. This paper introduces SMARTFinRAG, addressing three critical gaps in financial RAG assessment: (1) a fully modular architecture where components can be dynamically interchanged during runtime; (2) a document-centric evaluation paradigm generating domain-specific QA pairs from newly ingested financial documents; and (3) an intuitive interface bridging research-implementation divides. Our evaluation quantifies both retrieval efficacy and response quality, revealing significant performance variations across configurations. The platform's open-source architecture supports transparent, reproducible research while addressing practical deployment challenges faced by financial institutions implementing RAG systems.
QuantBench: Benchmarking AI Methods for Quantitative Investment
Authors: Saizhuo Wang, Hao Kong, Jiadong Guo, Fengrui Hua, Yiyan Qi, Wanyun Zhou, Jiahao Zheng, Xinyu Wang, Lionel M. Ni, Jian Guo
Date: 2025-04-24 00:00:00
Tasks: Benchmarking, Continual Learning

The field of artificial intelligence (AI) in quantitative investment has seen significant advancements, yet it lacks a standardized benchmark aligned with industry practices. This gap hinders research progress and limits the practical application of academic innovations. We present QuantBench, an industrial-grade benchmark platform designed to address this critical need. QuantBench offers three key strengths: (1) standardization that aligns with quantitative investment industry practices, (2) flexibility to integrate various AI algorithms, and (3) full-pipeline coverage of the entire quantitative investment process. Our empirical studies using QuantBench reveal some critical research directions, including the need for continual learning to address distribution shifts, improved methods for modeling relational financial data, and more robust approaches to mitigate overfitting in low signal-to-noise environments. By providing a common ground for evaluation and fostering collaboration between researchers and practitioners, QuantBench aims to accelerate progress in AI for quantitative investment, similar to the impact of benchmark platforms in computer vision and natural language processing.
Mamba-Diffusion Model with Learnable Wavelet for Controllable Symbolic Music Generation
Authors: Jincheng Zhang, György Fazekas, Charalampos Saitis
Date: 2025-05-06 00:00:00
Tasks: Image Generation, Mamba, Music Generation

The recent surge in the popularity of diffusion models for image synthesis has attracted new attention to their potential for generation tasks in other domains. However, their applications to symbolic music generation remain largely under-explored because symbolic music is typically represented as sequences of discrete events and standard diffusion models are not well-suited for discrete data. We represent symbolic music as image-like pianorolls, facilitating the use of diffusion models for the generation of symbolic music. Moreover, this study introduces a novel diffusion model that incorporates our proposed Transformer-Mamba block and learnable wavelet transform. Classifier-free guidance is utilised to generate symbolic music with target chords. Our evaluation shows that our method achieves compelling results in terms of music quality and controllability, outperforming the strong baseline in pianoroll generation. Our code is available at https://github.com/jinchengzhanggg/proffusion.