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Journal of Computational and Data-Driven Materials Engineering
ISSN: 3149-9368
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Vol 2, Issue 2 (2023)

Search without Coverage: Exploration Blind Spots in AI-Guided Materials Discovery
Claire Martin, Julien Robert & Sophie Bernard
Original Research | Open access | 18 September 2023 | Article: 102
Simulation Priors in Machine Learning Materials Models: Hidden Physics Assumptions
Ahmed Mansour & Omar Saeed
Original Research | Open access | 18 September 2023 | Article: 103
The Interpretability–Complexity Paradox in Deep Materials Networks
Bruno Martins, Lucas Pereira & Renata Azevedo
Original Research | Open access | 18 September 2023 | Article: 104
Computational and Data-Driven Materials Engineering: Multimodal Materials Datasets, Integration Frameworks, and Discovery Potential
Maria Gonzalez, Javier Ruiz & Lucia Torres
Review | Open access | 18 September 2023 | Article: 106
Data-Driven Materials Engineering: Inverse Design Strategies, Machine Learning Architectures, and Application Domains
Ahmed El-Kholy, Nour Abdelrahman, Karim Hassan & Mona Saad
Review | Open access | 18 September 2023 | Article: 107
Optimization without Causality: Limits of Correlation-Driven Materials Design
Ravi Kumar, Neha Sharma & Arjun Nair
Original Research | Open access | 18 September 2023 | Article: 101
Vanishing Gradients in Deep Materials GNNs: Theoretical Depth Limits for Property Prediction
Oliver Grant, David Clark & Sophia Nguyen
Original Research | Open access | 18 July 2023 | Article: 18
Why Most ML Potential Benchmarks Overestimate Real-World Accuracy on Disordered Alloys
Jinwoo Park, Minji Kim & Seung Lee
Original Research | Open access | 18 July 2023 | Article: 19
Perspective: Embedding Domain Knowledge Is Not Optional — A Position on Physics-Constrained Materials GNNs
Carlos Ramirez, Elena Torres, Pablo Ortega & Sofia Mendes
Original Research | Open access | 18 July 2023 | Article: 20
Equivariant Neural Networks for Materials: A Review of Architectural Innovations and What They Actually Guarantee
James Walker & Olivia Harris
Review | Open access | 18 July 2023 | Article: 21
A Framework for Assessing Compositional Generalizability in High-Entropy Alloy ML Potentials
Ali Hassan, Noor Siddiqui, Bilal Khan & Sana Malik
Original Research | Open access | 18 July 2023 | Article: 22
Systematic Collapse of Transfer Learning in Small-Data Materials Regimes: Why Fine-Tuning Fails
Chen Hao, Liu Fang & Zhao Lin
Original Research | Open access | 18 July 2023 | Article: 23
The Interpolation–Extrapolation Boundary in ML Potentials for Phase Space Sampling: A Definitional Framework
Andreas Müller, Stefan Weber, Julia Hoffmann, Lukas Schneider & Tobias Klein
Original Research | Open access | 18 July 2023 | Article: 24
Information-Theoretic Limits of Transfer Learning Across Chemical Spaces in Materials GNNs
Maria Silva & Joao Pereira
Original Research | Open access | 18 July 2023 | Article: 25
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