14 papers · ranked by Valyu relevance
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Artificial intelligence (AI) is reshaping scientific research by accelerating discovery and enabling the analysis of complex data that traditional methods struggle to handle. This review examines over 310,000 journal articles and patents from the CAS Content Collection (2015–2025), with a focus on, biomedical research…
Wout Bittremieux, Varun Ananth, William E. Fondrie, Carlo Melendez + 5 more
Protein tandem mass spectrometry data is most often interpreted by matching observed mass spectra to a protein database derived from the reference genome of the sample being analyzed. In many application domains, however, a relevant protein database is unavailable or incomplete, and in such settings de novo sequencing…
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Approximately 40% of marketed drugs exhibit suboptimal pharmacokinetic profiles. Co-crystallization, where pairs of molecules form a multicomponent crystal, constitutes a promising strategy to enhance physicochemical properties without compromising the pharmacological activity. However, finding promising co-crystal…
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This research presents a novel approach to obstacle detection during navigation using a combination of Convolutional Neural Networks (CNNs) and Long Short-Term Memory (LSTM) networks. The primary objective is to generate accurate image captions that describe the content of images, which is crucial for applications such…
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In recent years, generative deep learning has emerged as a transformative approach in drug design, promising to explore the vast chemical space and generate novel molecules with desired biological properties. This perspective examines the challenges and opportunities of applying generative models to drug discovery…
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The automatic generation of image captions in natural language is a critical and challenging task, particularly in the context of environmental monitoring and control. This paper presents a novel deep learning-driven image captioning system designed for real-time monitoring and predictive control of pollutant gas…
Chenxi Sui, Ziyang Jiang, Genesis Higueros, David Carlson + 1 more
High-performance batteries are poised for electrification of vehicles and therefore mitigate greenhouse gas emissions, which, in turn, promote a sustainable future. However, the design of optimized batteries is challenging due to the nonlinear governing physics and electrochemistry. Recent advancements have…
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The global drive towards net-zero has accelerated the adoption of carbon fibre reinforced polymers (CFRP) for lightweight structures in various sectors such as aerospace, automotive, energy and biomedical. Mechanical machining of CFRP is often necessary to meet dimensional or assembly-related requirements. However…
Henning Otto Brinkhaus, Kohulan Rajan, Jonas Schaub, Achim Zielesny + 1 more
Recent years have seen a sharp increase in the development of deep learning and artificial intelligence-based molecular informatics. There has been a growing interest in applying deep learning to several subfields, including the digital transformation of synthetic chemistry, extraction of chemical information from the…
Diego E. Galvez-Aranda, Tan Le Dinh, Utkarsh Vijay, Franco M. Zanotto + 1 more
The manufacturing process of Lithium-ion battery electrodes directly affects the practical properties of the cells, such as their performance, durability, and safety. While computational physics-based modeling has been proved as a useful method to produce insights on the manufacturing properties interdependencies as…
Kohulan Rajan, Henning Otto Brinkhaus, M. Isabel Agea, Achim Zielesny + 1 more
The number of publications describing chemical structures has increased steadily over the last decades. However, the majority of published chemical information is currently not available in machine-readable form in public databases. It remains a challenge to automate the process of information extraction in a way that…
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The rapid progress in Artificial Intelligence (AI) has led to extraordinary achievements across various domains, significantly impacting every aspect of daily life. This advancement is also revolutionizing research in numerous scientific areas, particularly within bioinformatics, chemistry, pharmaceuticals, and…
Kelsey Hatzell, Yanjie Zheng
X-ray Computed Tomography (CT) is a non-invasive, non-destructive approach to imaging materials, material systems and engineered components in two- and three- dimensions. Acquisition of 3D images requires the collection of hundreds or thousands of through-thickness X-ray radiographic images from different angles. Such…
Pablo Quijano Velasco, Kedar Hippalgaonkar, Balamurugan Ramalingam
The discovery of optimal conditions of chemical reactions is a labor-intensive, time-consuming task that requires exploring a high-dimensional parametric space. Historically the optimization of chemical reactions has been performed by manual experimentation guided by human intuition and Design of Experiments where one…