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Evaluation to Design: Using

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From Evaluation to Design: Using Potential Energy Surface Smoothness Metrics to Guide Machine Learning Interatomic Potential Architectures

Announce Type: replace-cross Abstract: Machine Learning Interatomic Potentials (MLIPs) sometimes fail to reproduce the physical smoothness of the quantum potential energy surface (PES), leading to erroneous behavior in downstream simulations that standard energy and force regression evaluations can miss. Existing evaluations, such as microcanonical molecular dynamics (MD), are computationally expensive and primarily probe near-equilibrium states. To improve evaluation metrics for MLIPs, we...

arXiv Physics 8d ago

From Evaluation to Design: Using Potential Energy Surface Smoothness Metrics to Guide Machine Learning Interatomic Potential Architectures

Announce Type: replace Abstract: Machine Learning Interatomic Potentials (MLIPs) sometimes fail to reproduce the physical smoothness of the quantum potential energy surface (PES), leading to erroneous behavior in downstream simulations that standard energy and force regression evaluations can miss. Existing evaluations, such as microcanonical molecular dynamics (MD), are computationally expensive and primarily probe near-equilibrium states. To improve evaluation metrics for MLIPs, we...

arXiv CS 8d ago

Evaluating Design Video Generation: Metrics for Compositional Fidelity

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arXiv CS 1d ago

SciVisAgentSkills: Design and Evaluation of Agent Skills for Scientific Data Analysis and Visualization

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Consistency evaluation of benchmarks used for causal discovery

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A Minimalist Brain-Computer Musical Interface for Real-Time Emotion-Driven Sonification: System Design and Preliminary Evaluation

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LLM Consortium for Software Design Refinement: A Controlled Experiment on Multi-Agent Collaboration Topologies

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Rapid co-design of Buoyancy-assisted robots for Challenging Locomotion using Gaussian Evolutionary Specialists

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RTLScout: Joint Agentic Code and Synthesis Optimization for Efficient Digital Circuits

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Towards Manufacturing-Friendly Shapes in Discrete Topology Optimization

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arXiv CS 5d ago