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High-fidelity computer-aided experimentation is becoming more accessible with the development of computing power and artificial intelligence tools. The advancement of experimental hardware also empowers researchers to reach a level of accuracy that was not possible in the past. Marching toward the next generation of self-driving laboratories, the orchestration of both resources lies at the focal point of autonomous discovery in chemical science. To achieve such a goal, algorithmically accessible data representations and standardized communication protocols are indispensable. In this perspective, we recategorize the recently introduced approach based on Materials Acceleration Platforms into five functional components and discuss recent case studies that focus on the data representation and exchange scheme between different components. Emerging technologies for interoperable data representation and multi-agent systems are also discussed with their recent applications in chemical automation. We hypothesize that knowledge graph technology, orchestrating semantic web technologies and multi-agent systems, will be the driving force to bring data to knowledge, evolving our way of automating the laboratory.
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http://dx.doi.org/10.1021/jacsau.1c00438 | DOI Listing |
Proc Mach Learn Res
November 2024
Pretraining plays a pivotal role in acquiring generalized knowledge from large-scale data, achieving remarkable successes as evidenced by large models in CV and NLP. However, progress in the graph domain remains limited due to fundamental challenges represented by feature heterogeneity and structural heterogeneity. Recent efforts have been made to address feature heterogeneity via Large Language Models (LLMs) on text-attributed graphs (TAGs) by generating fixed-length text representations as node features.
View Article and Find Full Text PDFCureus
August 2025
Physiology, SGT University, Gurugram, IND.
Introduction Simulation-based training has been a vital part of medical education since Competency-Based Medical Education (CBME) was introduced, and new guidelines since 2023 have expanded to include simulation as a mandatory methodology of teaching. This method enables learners to build and develop both technical and non-technical abilities in a safe and controlled setting, enhancing their preparedness for real-life medical scenarios. Simulation-based training improves skill acquisition and retention and enhances learners' confidence, reduces anxiety, reinforces learning, corrects errors, and promotes reflective practice, in contrast with the traditional method of teaching.
View Article and Find Full Text PDFPLoS One
September 2025
School of Mechanical and Automotive Engineering, Qingdao University of Technology, Qingdao, Shandong, China.
Drug-target interaction (DTI) prediction is essential for the development of novel drugs and the repurposing of existing ones. However, when the features of drug and target are applied to biological networks, there is a lack of capturing the relational features of drug-target interactions. And the corresponding multimodal models mainly depend on shallow fusion strategies, which results in suboptimal performance when trying to capture complex interaction relationships.
View Article and Find Full Text PDFCurr Microbiol
September 2025
Department of Health Sciences, Università del Piemonte Orientale UPO, Corso Trieste 15/A, 28100, Novara, Italy.
A Python-scripted software tool has been developed to help study the heterogeneity of gene changes, markedly or moderately expressed, when several experimental conditions are compared. The analysis workflow encloses a scorecard that groups genes based on relative fold-change and statistical significance, providing additional functions that facilitate knowledge extraction. The scorecard reports highlight unique patterns of gene regulation, such as genes whose expression is consistently up- or down-regulated across experiments, all of which are supported by graphs and summaries to characterize the dataset under investigation.
View Article and Find Full Text PDFNucleic Acids Res
September 2025
School of Software, Shandong University, Jinan 250101, Shandong, China.
Spatial transcriptomics (ST) reveals gene expression distributions within tissues. Yet, predicting spatial gene expression from histological images still faces the challenges of limited ST data that lack prior knowledge, and insufficient capturing of inter-slice heterogeneity and intra-slice complexity. To tackle these challenges, we introduce FmH2ST, a foundation model-based method for spatial gene expression prediction.
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