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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
Small Molecule Optimization with Large Language Models
[Submitted on 26 Jul 2024 (v1), last revised 3 Sep 2026 (this ve · 2024-07-27 · via cs.NE updates on arXiv.org

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Abstract:Molecular optimization, the process of designing molecules with desirable properties, represents a critical challenge in drug discovery. Recent advancements in large language models (LLMs) have opened new opportunities for their integration with traditional molecular optimization algorithms to improve performance. In this work, we propose Molecular Language Model powered Evolutionary Algorithm (Mol-E), an evolutionary algorithm that relies on the generative capabilities of LLMs trained on molecules and molecular properties.
Scientific Contribution. Mol-E establishes new state-of-the-art results on the Practical Molecular Optimization benchmark, with summed Top-10 AUC values of 17.500 in the task-agnostic regime, in which the oracle is treated strictly as a black box, and 20.551 in the task-informed regime, in which the optimizer receives a fixed semantic description of the objective. Mol-E also improves over the evaluated baselines on multi-property optimization with docking against DRD2, MK2, and AChE.

Submission history

From: Hrant Khachatrian [view email]
[v1] Fri, 26 Jul 2024 17:51:33 UTC (6,455 KB)
[v2] Thu, 3 Sep 2026 21:06:30 UTC (8,554 KB)