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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
Guiding Deep Molecular Optimization with Genetic Exploration
Sungsoo Ahn, Junsu Kim, Hankook Lee, Jinwoo Shin · 2020-07-04 · via cs.NE updates on arXiv.org

De novo molecular design attempts to search over the chemical space for molecules with the desired property. Recently, deep learning has gained considerable attention as a promising approach to solve the problem. In this paper, we propose genetic expert-guided learning (GEGL), a simple yet novel framework for training a deep neural network (DNN) to generate highly-rewarding molecules. Our main idea is to design a "genetic expert improvement" procedure, which generates high-quality targets for imitation learning of the DNN. Extensive experiments show that GEGL significantly improves over state-of-the-art methods. For example, GEGL manages to solve the penalized octanol-water partition coefficient optimization with a score of 31.40, while the best-known score in the literature is 27.22. Besides, for the GuacaMol benchmark with 20 tasks, our method achieves the highest score for 19 tasks, in comparison with state-of-the-art methods, and newly obtains the perfect score for three tasks.