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Journal of Computational and Data-Driven Materials Engineering
ISSN: 3149-9368
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Vol 1, Issue 1 (2022)

Discovery without Understanding: A Systems Theory of Black-Box Optimization in Autonomous Materials Engineering
Daniel Brooks, Amelia Carter & Ethan Moore
Original Research | Open access | 18 March 2022 | Article: 76
Representation Is Not Reality: Epistemic Limits of Learned Materials Embeddings in Computational Design Systems
Li Zhang & Wei Chen
Original Research | Open access | 18 March 2022 | Article: 77
Scaling Laws without Physics: A Conceptual Analysis of Model Expansion in Computational Materials Engineering
Hiroshi Tanaka, Yuki Sato, Kenji Mori & Rina Okabe
Original Research | Open access | 18 March 2022 | Article: 78
When Data Steers Design: Feedback Dynamics in AI-Guided Materials Exploration Pipelines
Lucas Meyer, Anna Schmid & Stefan Braun
Original Research | Open access | 18 March 2022 | Article: 79
Material Spaces Are Not Euclidean: A Computational Critique of Distance Metrics in Data-Driven Materials Discovery
Carlos Vega & Maria Hernandez
Original Research | Open access | 18 March 2022 | Article: 80
From High-Throughput Computation to Autonomous Discovery: A Review of Closed-Loop Data Infrastructures in Materials Engineering
Ravi Kumar, Neha Sharma & Aniket Deshmukh
Review | Open access | 18 March 2022 | Article: 81
Representation Learning in Materials Science: Architectures, Data Modalities, and Discovery Applications
Claire Martin, Julien Martin & Sophie Bernard
Review | Open access | 18 March 2022 | Article: 82
Uncertainty Quantification in Computational Materials Engineering: Methods and Deployment Contexts
Ahmed Mansour & Omar Saeed
Review | Open access | 18 March 2022 | Article: 83
Graph Neural Networks for Materials Property Prediction: A Decadal Review of Advances and Limits
Daniel Fischer, Laura Meier & Thomas Braun
Original Research | Open access | 18 March 2022 | Article: 84
Why Invariance Becomes a Liability: Failure Modes of Rotationally Invariant GNNs for Anisotropic Elastic Constants
Michael Turner, Sophia Nguyen, David Clark & Emma Wilson
Original Research | Open access | 18 January 2022 | Article: 1
The Spectral Bias of Graph Neural Networks on Periodic Crystals: Why High-Frequency Forces Are Systematically Missed
Wei Chen & Li Zhang
Original Research | Open access | 18 January 2022 | Article: 2
Beyond Test-Set Error: A Conceptual Framework for Evaluating ML Potential Transferability Under Distribution Shift
Hiroshi Tanaka, Yuki Sato, Kenji Mori, Rina Okabe & Takashi Ito
Original Research | Open access | 18 January 2022 | Article: 3
On the Conditions under Which Sequential Learning Fails: Catastrophic Forgetting in Compositionally Complex Alloys
Lucas Meyer, Anna Schmid & Stefan Braun
Original Research | Open access | 18 January 2022 | Article: 4
What Does "Compositional Generalization" Mean for Multi-Principal Element Alloys? A Boundary Problem for GNNs
Maria Hernandez & Carlos Vega
Original Research | Open access | 18 January 2022 | Article: 5
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