Research Articles
Validating Reaction Energetics with DFT: A Comprehensive Guide for Pharmaceutical Researchers
This article provides a comprehensive guide for researchers and drug development professionals on validating reaction energetics using Density Functional Theory (DFT).
Anomaly Synthesis Recipes: Novel Methodologies for Biomedical Discovery and Drug Development
This article provides a comprehensive exploration of anomaly synthesis, a transformative methodology for generating artificial abnormal samples to overcome data scarcity in research and development.
Smoothing Noisy Data in Materials Science: Advanced Techniques for Reliable Discovery and Analysis
This article provides a comprehensive guide for researchers and scientists on managing noisy data in materials research.
Advanced Strategies for Optimizing Reaction Parameters in Novel Materials and Pharmaceutical Development
This article provides a comprehensive guide to modern reaction optimization strategies for researchers, scientists, and drug development professionals.
Boolean Matrix Factorization in Biomedicine: From Theory to Clinical Applications
This article provides a comprehensive exploration of Boolean Matrix Factorization (BMF) and its powerful applications in biomedical research and drug development.
Optimizing Precursor Selection for Target Materials: From Foundational Principles to AI-Driven Discovery
Selecting optimal precursors is a critical, multi-faceted challenge in the synthesis of both inorganic materials and pharmaceutical compounds.
Boosting Yield in Synthesis Recipe Extraction: Data-Driven Pipelines for Accelerated Materials and Drug Discovery
This article addresses the critical challenge of low yield in automated synthesis recipe extraction pipelines, a major bottleneck in data-driven materials science and pharmaceutical development.
Automated Feature Selection for Material Properties: Advanced Methods and Biomedical Applications
This article provides a comprehensive overview of automated feature selection techniques specifically tailored for predicting material properties, with a focus on applications in biomedical and clinical research.
Feature Engineering for Materials Synthesis Prediction: Transforming Data into Discoverable Materials
Predicting which theoretical materials can be successfully synthesized is a central challenge in materials science and drug development.
Quantitative Structure-Property Relationships (QSPR) in Drug Synthesis: A Foundational Guide to Methods, Models, and Applications
This article provides a comprehensive overview of Quantitative Structure-Property Relationship (QSPR) modeling and its critical role in streamlining drug synthesis and formulation development.