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Memory-Guided Trust-Region Bayesian Optimization (MG-TuRBO) for High Dimensions EngageTriBoost: Predictive Modeling of User Engagement in Digital Mental Health Intervention Using Explainable Machine Learning Reservoir observer enhanced with residual calibration and attention mechanism Efficient RL Training for LLMs with Experience Replay Wireless Communication Enhanced Value Decomposition for Multi-Agent Reinforcement Learning Adversarial Sensor Errors for Safe and Robust Wind Turbine Fleet Control IKKA: Inversion Classification via Critical Anomalies for Robust Visual Servoing Adaptive Simulation Experiment for LLM Policy Optimization EvoLen: Evolution-Guided Tokenization for DNA Language Model Smartwatch-Based Sitting Time Estimation in Real-World Office Settings Structural Evaluation Metrics for SVG Generation via Leave-One-Out Analysis Loom: A Scalable Analytical Neural Computer Architecture Spectral Geometry of LoRA Adapters Encodes Training Objective and Predicts Harmful Compliance Finite-Sample Analysis of Nonlinear Independent Component Analysis:Sample Complexity and Identifiability Bounds How does Chain of Thought decompose complex tasks? Uncertainty-Aware Transformers: Conformal Prediction for Language Models Adaptive Candidate Point Thompson Sampling for High-Dimensional Bayesian Optimization Using Synthetic Data for Machine Learning-based Childhood Vaccination Prediction in Narok, Kenya Delve into the Applicability of Advanced Optimizers for Multi-Task Learning Bridging SFT and RL: Dynamic Policy Optimization for Robust Reasoning Multi-Agent Decision-Focused Learning via Value-Aware Sequential Communication Predictive Entropy Links Calibration and Paraphrase Sensitivity in Medical Vision-Language Models Efficient Hierarchical Implicit Flow Q-learning for Offline Goal-conditioned Reinforcement Learning Modality-Aware Zero-Shot Pruning and Sparse Attention for Efficient Multimodal Edge Inference The nextAI Solution to the NeurIPS 2023 LLM Efficiency Challenge Feature-Label Modal Alignment for Robust Partial Multi-Label Learning Integrated electro-optic attention nonlinearities for transformers Toward World Models for Epidemiology Tracing the Chain: Deep Learning for Stepping-Stone Intrusion Detection Batch Distillation Data for Developing Machine Learning Anomaly Detection Methods
A Planning-and-Exploring Approach to Extreme-Mechanics Fo...
Pengjie Shi, Zhiping Xu · 2023-10-30 · via cs.LG updates on arXiv.org

Extreme mechanical processes such as strong lattice distortion and bond breakage during fracture are ubiquitous in nature and engineering, which often lead to catastrophic failure of structures. However, understanding the nucleation and growth of cracks is challenged by their multiscale characteristics spanning from atomic-level structures at the crack tip to the structural features where the load is applied. Molecular simulations offer an important tool to resolve the progressive microstructural changes at crack fronts and are widely used to explore processes therein, such as mechanical energy dissipation, crack path selection, and dynamic instabilities (e.g., kinking, branching). Empirical force fields developed based on local descriptors based on atomic positions and the bond orders do not yield satisfying predictions of fracture, even for the nonlinear, anisotropic stress-strain relations and the energy densities of edges. High-fidelity force fields thus should include the tensorial nature of strain and the energetics of rare events during fracture, which, unfortunately, have not been taken into account in both the state-of-the-art empirical and machine-learning force fields. Based on data generated by first-principles calculations, we develop a neural network-based force field for fracture, NN-F$^3$, by combining pre-sampling of the space of strain states and active-learning techniques to explore the transition states at critical bonding distances. The capability of NN-F$^3$ is demonstrated by studying the rupture of h-BN and twisted bilayer graphene as model problems. The simulation results confirm recent experimental findings and highlight the necessity to include the knowledge of electronic structures from first-principles calculations in predicting extreme mechanical processes.