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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
An efficient graph generative model for navigating ultra-...
Aryan Pedawi, Pawel Gniewek, Chaoyi Chang, Brandon M. Anderson, · 2022-10-19 · via cs.NE updates on arXiv.org

Virtual, make-on-demand chemical libraries have transformed early-stage drug discovery by unlocking vast, synthetically accessible regions of chemical space. Recent years have witnessed rapid growth in these libraries from millions to trillions of compounds, hiding undiscovered, potent hits for a variety of therapeutic targets. However, they are quickly approaching a size beyond that which permits explicit enumeration, presenting new challenges for virtual screening. To overcome these challenges, we propose the Combinatorial Synthesis Library Variational Auto-Encoder (CSLVAE). The proposed generative model represents such libraries as a differentiable, hierarchically-organized database. Given a compound from the library, the molecular encoder constructs a query for retrieval, which is utilized by the molecular decoder to reconstruct the compound by first decoding its chemical reaction and subsequently decoding its reactants. Our design minimizes autoregression in the decoder, facilitating the generation of large, valid molecular graphs. Our method performs fast and parallel batch inference for ultra-large synthesis libraries, enabling a number of important applications in early-stage drug discovery. Compounds proposed by our method are guaranteed to be in the library, and thus synthetically and cost-effectively accessible. Importantly, CSLVAE can encode out-of-library compounds and search for in-library analogues. In experiments, we demonstrate the capabilities of the proposed method in the navigation of massive combinatorial synthesis libraries.