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6th International Conference on Industry 4.0 and Smart Manufacturing, ISM 2024

作者： Putri Ardyanti, Anak Agung Ayu Xie, Zhiqiang Karnyoto, Andrea Stevens Pardamean, Bens Estiyanti, Ni Made School of Computer Science and Technology Harbin University of Science and Technology Harbin150000 China Faculty of Information Technology and Design Primakara University Bali 80226 Indonesia Bioinformatics and Data Science Research Center Bina Nusantara University Jakarta11480 Indonesia Computer Science Department BINUS Graduate Program Master of Computer Science Bina Nusantara University Jakarta 11480 Indonesia School of Management and Business University of Debrecen Debrecen Hungary

The industry is rapidly transitioning from the 4.0 era to the 5.0 era, prompting renewed interest among scholars in scheduling problems. They allow operations to process and assemble various components simultaneously. This bibliometric analysis provides a comprehensive understanding of the diverse research perspectives on the potential challenges of integrated scheduling within the framework. We identified 357 Scopus articles and analysed co-occurrence keyword (CNK) by VOSViewer tools and Global Citation Score (GCS) by Scopus tools. The research data obtained from 1993 to 2023 mainly in the subject areas of Engineering, computer science, Maths, and others. CNK identified six cluster keywords, and nine most cited articles based on normalised GCS. These results contribute to our understanding of the development of scheduling algorithms, shifting from an emphasis on manufacturing transfers to contemporary demand-centric research directions. Furthermore, this research provides a valuable perspective for policymakers, plant personnel, and manufacturing managers to make informed decisions. © 2025 The Authors. Published by Elsevier B.V.

关键词： Job shop scheduling

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Fate-tox: fragment attention transformer for E(3)-equivariant multi-organ toxicity prediction

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Journal of Cheminformatics 2025年第1期17卷 1-16页

作者： Ha, Sumin Bang, Dongmin Kim, Sun Interdisciplinary Program in Artificial Intelligence Seoul National University Seoul 08826 South Korea Interdisciplinary Program in Bioinformatics Seoul National University Seoul 08826 South Korea AIGENDRUG Co. Ltd. Seoul 08758 South Korea Department of Computer Science and Engineering Seoul National University Seoul 08826 South Korea

Toxicity is a critical hurdle in drug development, often causing the late-stage failure of promising compounds. Existing computational prediction models often focus on single-organ toxicity. However, avoiding toxicity of an organ, such as reducing gastrointestinal side effects, may inadvertently lead to toxicity in another organ, as seen in the real case of rofecoxib, which was withdrawn due to increased cardiovascular risks. Thus, simultaneous prediction of multi-organ toxicity is a desirable but challenging task. The main challenges are (1) the variability of substructures that contribute to toxicity of different organs, (2) insufficient power of molecular representations in diverse perspectives, and (3) explainability of prediction results especially in terms of substructures or potential toxicophores. To address these challenges with multiple strategies, we developed FATE-Tox, a novel multi-view deep learning framework for multi-organ toxicity prediction. For variability of substructures, we used three fragmentation methods such as BRICS, Bemis-Murcko scaffolds, and RDKit Functional Groups to formulate fragment-level graphs so that diverse substructures can be used to identify toxicity for different organs. For insufficient power of molecular representations, we used molecular representations in both 2D and 3D perspectives. For explainability, our fragment attention transformer identifies potential 3D toxicophores using attention coefficients. Scientific contribution: Our framework achieved significant improvements in prediction performance, with up to 3.01% gains over prior baseline methods on toxicity benchmark datasets from MoleculeNet (BBBP, SIDER, ClinTox) and TDC (DILI, Skin Reaction, Carcinogens, and hERG), while the multi-task learning approach further enhanced performance by up to 1.44% compared to the single-task learning framework that had already surpassed these baselines. Additionally, attention visualization aligning with literature contributes to

关键词： Graph neural network Multi-task learning Toxicity prediction Transformer

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Characterization and comparative profiling of piRNAs in serum biopsies of pediatric Wilms tumor patients

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Cancer Cell International 2025年第1期25卷 1-15页

作者： Mohamed, Fatma S. Jalal, Deena Fadel, Youssef M. El-Mashtoly, Samir F. Khaled, Wael Z. Sayed, Ahmed A. Ghazy, Mohamed A. Biotechnology Program Institute of Basic and Applied Science Egypt-Japan University of Science and Technology Alexandria New Borg El-Arab City Egypt Biochemistry ProgramFaculty of Science Minia University El-Minia Egypt Genomics and Metagenomics Program Department of Basic Research Children’s Cancer Hospital Egypt Cairo 57357 Egypt Bioinformatics Group Center for Informatics Science School of Information Technology and Computer Science Nile University Giza Egypt Leibniz Institute of Photonic Technology Albert Einstein-Straße 9 Jena 07745 Germany Department of Pediatric Oncology National Cancer Institute Cairo Egypt Department of Pediatric Oncology Children’s Cancer Hospital Egypt Cairo 57357 Egypt Consultant Pediatric Oncology Mouwasat Hospital Dammam Saudi Arabia Department of Biochemistry Faculty of Science Ain Shams University Cairo Egypt

Piwi-interacting RNAs (piRNAs) are small non-coding RNAs involved in transposon silencing and linked to cancer progression. However, their role in Wilms tumors (WT) remains unexplored. We conducted a thorough analysis and characterization of piRNAs in serum liquid biopsies of WT patients. Our study examined their expression patterns and functional annotations related to WT pathogenesis, as well as their clinical potential for diagnosis and monitoring. We identified 307 piRNAs expressed in WT serum samples, with 4% classified as repeat-related and 96% as non-repeat-related. The most abundant repeat-related piRNAs originated from LINEs retrotransposon, while tRNA-derived piRNAs were the most prevalent among non-repeat-related piRNAs. Furthermore, a distinct profile of 34 piRNAs showed significant differential expression in WT patients compared to healthy controls—22 downregulated and 12 upregulated. The target genes of differentially expressed piRNAs exhibited significant enrichment in biological pathways related to cytokine activity, inflammatory responses, TGF-beta signaling, p38 MAPK, and ErbB signaling. These genes are also involved in DNA damage response, DNA methylation, cell cycle regulation, as well as kidney development and function. Low expression levels of several piRNAs, especially piR-hsa-1,913,711, piR-hsa-28,190, piR-hsa-28,849, piR-hsa-28,848, and piR-hsa-28,318, showed significant diagnostic potential as non-invasive biomarkers for WT (AUC > 0.8, p < 0.05). Their expression levels also significantly correlated with adverse pathological features, including metastasis, anaplasia, and bilateral WT development. In conclusion, non-transposon-related piRNAs may serve as reliable biomarkers for WT and possess potential non-germline functions, particularly in regulating DNA methylation, cell growth, immune responses, and immune responses. Further studies are warranted to elucidate their functional significance. © The Author(s) 2025.

关键词： Blood-based biomarkers Diagnostic potential Non-germline functions Non-transposon-related PiRNAs PiRNAome profiling Wilms tumor

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Mapping the Scientific Landscape of Integrated Scheduling Towards Industry 5.0 with A Bibliometric Analysis

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Procedia computer science 2025年 253卷 84-93页

作者： Anak Agung Ayu Putri Ardyanti Zhiqiang Xie Andrea Stevens Karnyoto Bens Pardamean Ni Made Estiyanti School of Computer Science and Technology Harbin University of Science and Technology Harbin 150000 China Faculty of Information Technology and Design Primakara University Bali 80226 Indonesia Bioinformatics and Data Science Research Center Bina Nusantara University Jakarta Indonesia 11480 Computer Science Department BINUS Graduate Program - Master of Computer Science Bina Nusantara University Jakarta Indonesia 11480 Doctoral School of Management and Business University of Debrecen Debrecen Hungary

关键词： integrated scheduling assembly job shop scheduling heuristic algorithm genetic algorithm bibliometric analysis

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Quantum variational autoencoder utilizing regularized mixed-state latent representations

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Physical Review A 2025年第4期111卷 042416-042416页

作者： Gaoyuan Wang Jonathan Warrell Prashant S. Emani Mark Gerstein Program in Computational Biology and Bioinformatics Yale University New Haven Connecticut 06520 USA Department of Molecular Biophysics and Biochemistry Yale University New Haven Connecticut 06520 USA NEC Laboratories America Princeton New Jersey 08540 USA Department of Computer Science Yale University New Haven Connecticut 06520 USA Department of Statistics & Data Science Yale University New Haven Connecticut 06520 USA Department of Biomedical Informatics & Data Science Yale University New Haven Connecticut 06520 USA

A major challenge in near-term quantum computing is its application to large real-world datasets due to scarce quantum hardware resources. One approach to enabling tractable quantum models for such datasets involves finding low-dimensional representations that preserve essential information for downstream analysis. In classical machine learning, variational autoencoders (VAEs) facilitate efficient data compression, representation learning for subsequent tasks, and novel data generation. However, no quantum model has been proposed that exactly captures all of these features for direct application to quantum data on quantum computers. Some existing quantum models for data compression lack regularization of latent representations, thus preventing direct use for generation and control of generalization. Others are hybrid models with only some internal quantum components, impeding direct training on quantum data. To address this, we present a fully quantum framework, ζ-QVAE, which encompasses all the capabilities of classical VAEs and can be directly applied to map both classical and quantum data to a lower-dimensional space, while effectively reconstructing much of the original state from it. Our model utilizes regularized mixed states to attain optimal latent representations. It accommodates various divergences for reconstruction and regularization. Furthermore, by accommodating mixed states at every stage, it can utilize the full data density matrix and allow for a training objective defined on probabilistic mixtures of input data. Doing so, in turn, makes efficient optimization possible and has potential implications for private and federated learning. In addition to exploring the theoretical properties of ζ-QVAE, we demonstrate its performance on representative genomics and synthetic data. Our results indicate that ζ-QVAE consistently learns representations that better utilize the capacity of the latent space and exhibits similar or better performance compared with

关键词： Quantum computers

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Pre-Training Genomic Language Model with Variants for Better Modeling Functional Genomics

SSRN

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SSRN 2025年

作者： Liu, Tianyu Zhang, Xiangyu Ying, Rex Zhao, Hongyu Interdepartmental Program in Computational Biology & Bioinformatics Yale University New HavenCT06511 United States Department of Biostatistics Yale University New HavenCT06511 United States Department of Computer Science Yale University New HavenCT06511 United States

Sequence-to-function models can predict gene expression from sequence data and be used to link genetic information with transcriptomics data to understand regulatory processes and their effects on complex phenotypes. The genomic language models are pre-trained with large-scale DNA sequences and can generate robust representations of these sequences by learning the genomic context. However, few studies can estimate the predictability of gene expression levels and bridge these two classes of models together to explore individualized gene expression prediction. In this manuscript, we propose UKBioBERT as a DNA language model pre-trained with genetic variants from UK BioBank. We demonstrate that UKBioBERT generates informative embeddings capable of identifying gene functions, and improving gene expression prediction in cell lines, thereby enhancing our understanding of gene expression predictability. Building upon these embeddings, we combine UKBioBERT with state-of-the-art sequence-to-function architectures, Enformer and Borzoi, to create UKBioFormer and UKBioZoi. These models exhibit better performance in predicting highly predictable gene expression levels and can be generalized across different cohorts. Furthermore, UKBioFormer effectively captures the relationship between genetic variants and expression variations, enabling in-silico mutation analyses. Collectively, our findings underscore the value of integrating genomic language models and sequence-to-function approaches for advancing functional genomics research. © 2025, The Authors. All rights reserved.

关键词： Genome

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MV-CLAM: Multi-View Molecular Interpretation with Cross-Modal Projection via Language Model

arXiv

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arXiv 2025年

作者： Ha, Sumin Kim, Jun Hyeong Piao, Yinhua Kim, Sun Interdisciplinary Program in Artificial Intelligence Seoul National University Korea Republic of Bio-MAX/N-Bio Seoul National University Korea Republic of Department of Computer Science and Engineering Seoul National University Korea Republic of Interdisciplinary Program in Bioinformatics Seoul National University Korea Republic of AIGENDRUG Co. Ltd. Korea Republic of

Human expertise in chemistry and biomedicine relies on contextual molecular understanding, a capability that large language models (LLMs) can extend through fine-grained alignment between molecular structures and text. Recent multimodal learning advances focus on cross-modal alignment, but existing molecule-text models ignore complementary information in different molecular views and rely on single-view representations, limiting molecular understanding. Moreover, naïve multi-view alignment strategies face two challenges: (1) separate aligned spaces with inconsistent mappings between molecule and text embeddings, and that (2) existing loss objectives fail to preserve complementary information for fine-grained alignment. This can limit the LLM’s ability to fully understand the molecular properties. To address these issues, we propose MV-CLAM, a novel framework that aligns multi-view molecular representations into a unified textual space using a multi-query transformer (MQ-Former). Our approach ensures cross-view consistency while a token-level contrastive loss preserves diverse molecular features across textual queries. MV-CLAM enhances molecular reasoning, improving retrieval and captioning accuracy. The source code of MV-CLAM is available in https://***/sumin124/***. © 2025, CC BY-NC-SA.

关键词： Molecular docking

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Building a unified model for drug synergy analysis powered by large language models

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Nature Communications 2025年第1期16卷 1-17页

作者： Liu, Tianyu Chu, Tinyi Luo, Xiao Zhao, Hongyu Interdepartmental Program in Computational Biology & Bioinformatics Yale University New Haven CT United States Department of Biostatistics Yale University New Haven CT United States Department of Computer Science University of California Los Angeles Los Angeles CA United States

Drug synergy prediction is a challenging and important task in the treatment of complex diseases including cancer. In this manuscript, we present a unified Model, known as BAITSAO, for tasks related to drug synergy prediction with a unified pipeline to handle different datasets. We construct the training datasets for BAITSAO based on the context-enriched embeddings from Large Language Models for the initial representation of drugs and cell lines. After demonstrating the relevance of these embeddings, we pre-train BAITSAO with a large-scale drug synergy database under a multi-task learning framework with rigorous selections of tasks. We demonstrate the superiority of the model architecture and the pre-trained strategies of BAITSAO over other methods through comprehensive benchmark analysis. Moreover, we investigate the sensitivity of BAITSAO and illustrate its promising functions including drug discoveries, drug combinations-gene interaction, and multi-drug synergy predictions. © The Author(s) 2025.

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consexpressionR: an R package for consensus differential gene expression analysis

arXiv

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arXiv 2025年

作者： Costa-Silva, Juliana Menotti, David Lopes, Fabricio M. Department of Informatics Federal University of Paraná Rua Coronel Francisco Heráclito dos Santos 100 Paraná81531-990 Brazil Department of Computer Science Bioinformatics Graduate Program Federal University of Technology - Paraná Av. Alberto Carazzai 1640 - Cornélio Procópio ParanáPostal code: 86300-000 Brazil

Motivation: Bulk RNA-Seq is a widely used method for studying gene expression across a variety of contexts. The significance of RNA-Seq studies has grown with the advent of high-throughput sequencing technologies. Computational methods have been developed for each stage of the identification of differentially expressed genes. Nevertheless, there are few studies exploring the association between different types of methods. In this study, we evaluated the impact of the association of methodologies in the results of differential expression analysis. By adopting two data sets with qPCR data (to gold-standard reference), seven methods were implemented and assessed in R packages (EBSeq, edgeR, DESeq2, limma, SAMseq, NOISeq, and Knowseq), which was performed and assessed separately and in association. The results were evaluated considering the adopted qPCR data. Results: Here, we introduce consexpressionR, an R package that automates differential expression analysis using consensus of at least seven methodologies, producing more assertive results with a significant reduction in false positives. Availability: consexpressionR is an R package available via Source code and support are available at GitHub (https://***/costasilvati/consexpressionR). © 2025, CC BY-NC-ND.

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Gumbel-Softmax Flow Matching with Straight-Through Guidance for Controllable Biological Sequence Generation

arXiv

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arXiv 2025年

作者： Tang, Sophia Zhang, Yinuo Tong, Alexander Chatterjee, Pranam Department of Biomedical Engineering Duke University United States Management and Technology Program University of Pennsylvania United States Center of Computational Biology Duke-NUS Medical School Singapore Mila Quebec AI Institute Canada Université de Montréal Canada Department of Computer Science Duke University United States Department of Biostatistics and Bioinformatics Duke University United States

Flow matching in the continuous simplex has emerged as a promising strategy for DNA sequence design, but struggles to scale to higher simplex dimensions required for peptide and protein generation. We introduce Gumbel-Softmax Flow and Score Matching, a generative framework on the simplex based on a novel Gumbel-Softmax interpolant with a time-dependent temperature. Using this interpolant, we introduce Gumbel-Softmax Flow Matching by deriving a parameterized velocity field that transports from smooth categorical distributions to distributions concentrated at a single vertex of the simplex. We alternatively present Gumbel-Softmax Score Matching which learns to regress the gradient of the probability density. Our framework enables high-quality, diverse generation and scales efficiently to higher-dimensional simplices. To enable training-free guidance, we propose Straight-Through Guided Flows (STGFlow), a classifier-based guidance method that leverages straight-through estimators to steer the unconditional velocity field toward optimal vertices of the simplex. STGFlow enables efficient inference-time guidance using classifiers pre-trained on clean sequences, and can be used with any discrete flow method. Together, these components form a robust framework for controllable de novo sequence generation. We demonstrate state-of-the-art performance in conditional DNA promoter design, sequence-only protein generation, and target-binding peptide design for rare disease treatment. © 2025, CC BY-NC-ND.

关键词： Velocity distribution

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