14 papers · ranked by Valyu relevance
Prashanth Athri, Vidhya Murali, Pradyumna Y Muralidhar, Cassandra Königs + 4 more
- 1. Department of Computer Science and Engineering, Amrita School of Engineering, Amrita Vishwa Vidyapeetham, Bengaluru, India - 2. PES Center for Pattern Recognition, Department of Computer Science and Engineering, PES University, Bengaluru, India - 3. Bioinformatics and Medical Informatics, Bielefeld University…
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Plastic mechanical recycling is the conventional technological step towards circularity. In such aspects, complex mixtures of polyolefin blends are often fed into mechanical recycling systems, resulting in moulded products with uncertain quality. To add to the difficulty of heterogeneous feedstocks, the testing of…
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The use of hybrid models, combing mechanistic and machine learning (ML), has emerged as a promising approach, contributing to the development of Industry 4.0. This work presents a hybrid model that forecasts minibioreactor (MBR) production runs of mammalian cell culture recombinant for monoclonal antibodies (mAbs)…
Nihal Dadheech
In our research journey, we undertook a comprehensive exploration of protein-protein interaction (PPI) prediction, with a primary focus on unraveling the intricate web of interactions involving the SARS-CoV-2 virus. Our research endeavor encompassed a multi-faceted approach that seamlessly integrated data…
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Hydration free energy (HFE) of molecules is a fundamental property having impor- tance throughout chemistry and biology. Calculation of the HFE can be challenging and expensive with classical molecular dynamics simulation-based approaches. Ma- chine learning (ML) models are increasingly being used to predict HFE.…
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Machine learning holds significant promise for accelerating biomarker discovery in clinical proteomics, yet its real-world impact remains limited by widespread methodological pitfalls and unrealistic expectations. In this perspective, we critically examine the integration of machine learning into clinical proteomics…
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Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and Middle East respiratory syndrome coronavirus (MERS-CoV) are two important targets in current drug discovery, mainly due to the COVID-19 pandemic and the MERS-CoV outbreaks in recent years. An important target of both SARS-CoV-2 and MERS-CoV is the main…
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LC-HRMS is widely used in forensic toxicology for broad-scope screening. When a newly emerging or rarely encountered compound is tentatively identified, toxicologists must decide whether it may be relevant to the case and, if so, quantify it. Acquiring reference material for quantification is costly and time-consuming.…
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Kinetic modeling is essential for predicting changes in food quality during processing and storage. This study evaluates the application of physics-informed neural networks (PINN) for food kinetic modeling, integrating kinetic insights into neural network frameworks. Based on three case studies, namely seed drying…
Feng Feng, Zhenru Chen, Jianyuan Ni, Yuanxun Zhang + 3 more
Drinking water is essential to public health and socioeconomic growth. Therefore, assessing and ensuring drinking water supply is a critical task in modern society. Conventional approaches to analyzing and controlling drinking water quality are labor-intensive and costly with a low throughput. Machine learning (ML) is…
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Quantitative Structure-Activity Relationship (QSAR) modeling is a pillar of computational drug discovery. However, standard machine learning (ML) models are often confounded by the high-dimensional and intensely correlated nature of molecular descriptors. A model may identify a "bulk" property (e.g., molecular weight)…
Muhammad Hanzla, Abdul Rehman Shinwari
Machine Learning (ML) can be defined as a class of Artificial Intelligence for automated data analysis, which is capable of detecting patterns in data. The extracted patterns can be used to predict un-known data or to assist in decision-making processes under uncertainty. Recent advances in experimental and…
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Accurate prediction of melting points for pure molecules remains a significant challenge in predictive chemistry, with implications across various scientific fields, including materials science, drug discovery, and separations chemistry. Traditional methods, such as group contribution (GC) techniques, have shown…
Tianfan Jin, Brett M Savoie
Contemporary machine learning algorithms have largely succeeded in automating the development of mathematical models from data. Although this is a striking accomplishment, it leaves unaddressed the multitude of scenarios, especially across the chemical sciences and engineering, where deductive, rather than inductive…