Research Articles
Optimal Experimental Design for Materials Discovery: Bayesian Methods, AI, and Self-Driving Labs
This article provides a comprehensive overview of optimal experimental design (OED) frameworks that are transforming materials discovery from a traditional, trial-and-error process into an efficient, informatics-driven practice.
The Materials Genome Initiative: Accelerating Biomedical Innovation from Discovery to Clinical Deployment
This article explores the transformative impact of the Materials Genome Initiative (MGI) on biomedical and materials research.
Beyond the Prediction: A Practical Guide to Identifying Synthesizable Materials in Drug Discovery
Accelerating the transition from computational design to physical reality is a central challenge in modern drug discovery.
Beyond Thermodynamics: The Critical Role of Convex-Hull Stability in Predicting Synthesizable Materials and Pharmaceuticals
This article explores the pivotal role of convex-hull stability analysis in predicting the synthesizability of new materials and pharmaceutical polymorphs.
Data-Driven Material Synthesis: Accelerating Discovery from AI Prediction to Lab Validation
This article provides a comprehensive overview of data-driven methodologies revolutionizing the discovery and synthesis of novel materials.
How AI is Accelerating Materials Discovery: From Autonomous Labs to Clinical Breakthroughs
This article explores the transformative impact of Artificial Intelligence (AI) on materials discovery, a critical frontier for advancements in medicine and technology.
Validating Physical Plausibility in AI-Generated Molecular Structures: A 2025 Guide for Drug Discovery
This article provides a comprehensive guide for researchers and drug development professionals on validating the physical plausibility of computationally generated molecular structures.
Transformer-Based Molecular Generators: A 2025 Performance Comparison and Application Guide
This article provides a comprehensive performance comparison of transformer-based generative models for molecular design, a key technology in modern drug discovery.
Benchmarking Generative AI for Molecular Design: Models, Metrics, and Real-World Impact
This article provides a comprehensive analysis of the current state and critical challenges in benchmarking generative artificial intelligence models for molecular design.
Taming Polymorphs: How Generative AI Models Are Revolutionizing Material Design and Drug Development
This article explores the critical challenge of handling polymorph representation within generative AI models for material science.