Research Articles
Robust Data Management for High-Throughput Screening Validation: Ensuring Quality from Assay to Analysis
This article provides a comprehensive guide to data management for high-throughput screening (HTS) validation, tailored for researchers, scientists, and drug development professionals.
Reliability of Machine Learning in Materials Informatics: Assessing Trust, Challenges, and Future Directions
This article provides a comprehensive analysis of the reliability of machine learning (ML) in materials informatics, a field poised for significant growth with a projected market CAGR of up to...
Closed-Loop Materials Discovery: The AI-Powered Automated Labs Revolutionizing Research
This article explores the paradigm shift in materials science and drug development driven by closed-loop discovery systems.
Validating High-Throughput Computational Screening Workflows: A Framework for Accelerating Drug Discovery
This article provides a comprehensive guide for researchers and drug development professionals on validating high-throughput computational screening (HTCS) workflows.
Benchmarking DFT for Material Properties: A Practical Guide from Fundamentals to AI-Enhanced Predictions
Density Functional Theory (DFT) is a cornerstone of computational materials science and drug development, but its predictive power is inherently tied to the choice of exchange-correlation functionals and validation against...
Bridging the Digital-Physical Divide: A Comprehensive Framework for Experimentally Validating Computational Material Discovery
This article provides a comprehensive guide for researchers and drug development professionals on the critical process of validating computational material discoveries with experimental evidence.
Ensuring Reproducibility in Molecular Generation: A Practical Guide for Drug Discovery
This article addresses the critical challenge of reproducibility in molecular generative algorithms, a key bottleneck in computational drug discovery.
From Manual to Machine: A Comprehensive Comparison of Modern Materials Data Extraction Methods for Research and Drug Development
The efficient and accurate extraction of materials data from scientific literature is a critical bottleneck in research and drug development.
Ensuring Reproducibility in High-Throughput Screening: From Foundational Principles to Advanced Validation Strategies
This article provides a comprehensive guide to reproducibility assessment in high-throughput screening (HTS) for researchers, scientists, and drug development professionals.
Benchmarking Materials Characterization Techniques: A Comprehensive Guide for Research and Drug Development
This article provides a comprehensive framework for benchmarking materials characterization techniques, addressing the critical need for standardized evaluation in scientific research and drug development.