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cs.NE updates on arXiv.org

MPCS: Neuroplastic Continual Learning via Multi-Component Plasticity and Topology-Aware EWC Combining Trained Models in Reinforcement Learning Training Non-Differentiable Networks via Optimal Transport ShiftLIF: Efficient Multi-Level Spiking Neurons with Power-of-Two Quantization Probe-Geometry Alignment: Erasing the Cross-Sequence Memorization Signature Below Chance Benchmarking local Hebbian learning rules for memory storage and prototype extraction Robust volatility updates for Hierarchical Gaussian Filtering Spiking Sequence Machines and Transformers Affinity Is Not Enough: Recovering the Free Energy Principle in Mixture-of-Experts Scalable Learning in Structured Recurrent Spiking Neural Networks without Backpropagation Geometric and dynamical analysis of attractor boundaries and storage limits in kernel Hopfield networks Attractor FCM Physical Foundation Models: Fixed hardware implementations of large-scale neural networks When Does Structure Matter in Continual Learning? Dimensionality Controls When Modularity Shapes Representational Geometry Learning to Forget: Continual Learning with Adaptive Weight Decay Causal Learning with Neural Assemblies NORACL: Neurogenesis for Oracle-free Resource-Adaptive Continual Learning Text-Utilization for Encoder-dominated Speech Recognition Models EdgeSpike: Spiking Neural Networks for Low-Power Autonomous Sensing in Edge IoT Architectures EvoTSC: Evolving Feature Learning Models for Time Series Classification via Genetic Programming Analysis and Explainability of LLMs Via Evolutionary Methods Deployment-Aligned Low-Precision Neural Architecture Search for Spaceborne Edge AI SeaEvo: Advancing Algorithm Discovery with Strategy Space Evolution Primitive Recursion without Composition: Dynamical Characterizations, from Neural Networks to Polynomial ODEs MAEO: Multiobjective Animorphic Ensemble Optimization for Scalable Large-scale Engineering Applications Necessary and sufficient conditions for universality of Kolmogorov-Arnold networks Learn&Drop: Fast Learning of CNNs based on Layer Dropping Architecture-Induced Recoverability Bias in Differentiable Symbolic Regression Collocation-based Robust Physics Informed Neural Networks for time-dependent simulations of pollution propagation under thermal inversion conditions on Spitsbergen Structure-Guided Diffusion Model for EEG-Based Visual Cognition Reconstruction
Predicting Elastic Properties of Materials from Electroni...
Yong Zhao, Kunpeng Yuan, Yinqiao Liu, Steph-Yves Louis, Ming Hu, · 2020-03-17 · via cs.NE updates on arXiv.org

Materials representation plays a key role in machine learning based prediction of materials properties and new materials discovery. Currently both graph and 3D voxel representation methods are based on the heterogeneous elements of the crystal structures. Here, we propose to use electronic charge density (ECD) as a generic unified 3D descriptor for materials property prediction with the advantage of possessing close relation with the physical and chemical properties of materials. We developed an ECD based 3D convolutional neural networks (CNNs) for predicting elastic properties of materials, in which CNNs can learn effective hierarchical features with multiple convolving and pooling operations. Extensive benchmark experiments over 2,170 Fm-3m face-centered-cubic (FCC) materials show that our ECD based CNNs can achieve good performance for elasticity prediction. Especially, our CNN models based on the fusion of elemental Magpie features and ECD descriptors achieved the best 5-fold cross-validation performance. More importantly, we showed that our ECD based CNN models can achieve significantly better extrapolation performance when evaluated over non-redundant datasets where there are few neighbor training samples around test samples. As additional validation, we evaluated the predictive performance of our models on 329 materials of space group Fm-3m by comparing to DFT calculated values, which shows better prediction power of our model for bulk modulus than shear modulus. Due to the unified representation power of ECD, it is expected that our ECD based CNN approach can also be applied to predict other physical and chemical properties of crystalline materials.