Journal of chemical information and modeling
40262168
Utilizing large Language models (LLMs) for handling scientific information comes with risk of the outputs not matching expectations, commonly called hallucinations. To fully utilize LLMs in research requires improving their accuracy, avoiding halluci...
Journal of chemical information and modeling
39321215
Analyzing machine learning models, especially nonlinear ones, poses significant challenges. In this context, centered kernel alignment (CKA) has emerged as a promising model analysis tool that assesses the similarity between two embeddings. CKA's eff...
Journal of chemical information and modeling
39302256
A knowledge graph (KG) is a technique for modeling entities and their interrelations. Knowledge graph embedding (KGE) translates these entities and relationships into a continuous vector space to facilitate dense and efficient representations. In the...
Journal of chemical information and modeling
39288001
The open-source package scikit-learn provides various machine learning algorithms and data processing tools, including the Pipeline class, which allows users to prepend custom data transformation steps to the machine learning model. We introduce the ...
The purpose of this review is two-fold: (1) to summarize artificial intelligence and machine learning approaches and document the role of ligand-protein structures in directing drug discovery; (2) to present examples of drugs from the recent literatu...
This paper reviews the application of machine learning to the inhibition of corrosion by organic molecules. The methodologies considered include quantitative structure-property relationships (QSPR) and related data-driven approaches. The characterist...
In recent years, the rapid development of generative AI has given rise to a variety of services such as machine translation, sentence summarization, and programming code generation. In drug discovery, generative AI and chemoinformatics have been used...
Integrative biology : quantitative biosciences from nano to macro
39985292
Neurodegenerative disorders are characterised by progressive damage to neurons that leads to cognitive impairment and motor dysfunction. Current treatment options focus only on symptom management and palliative care, without addressing their root cau...
Methods in molecular biology (Clifton, N.J.)
39312162
The recent advancements in machine learning and the new availability of large chemical datasets made the development of tools and protocols for computational chemistry a topic of high interest. In this chapter a standard procedure to develop Quantita...
Journal of chemical information and modeling
39901569
In recent years, natural language processing (NLP) techniques, including large language modeling (LLM), have contributed significantly to advancements in organic chemistry research. Chemical reaction representations provide a link between NLP models ...