惯性聚合 高效追踪和阅读你感兴趣的博客、新闻、科技资讯
阅读原文 在惯性聚合中打开

推荐订阅源

月光博客
月光博客
WordPress大学
WordPress大学
博客园 - 三生石上(FineUI控件)
H
Help Net Security
小众软件
小众软件
The Cloudflare Blog
人人都是产品经理
人人都是产品经理
Apple Machine Learning Research
Apple Machine Learning Research
S
SegmentFault 最新的问题
Last Week in AI
Last Week in AI
爱范儿
爱范儿
量子位
OSCHINA 社区最新新闻
OSCHINA 社区最新新闻
IT之家
IT之家
博客园 - 【当耐特】
V
Visual Studio Blog
大猫的无限游戏
大猫的无限游戏
博客园_首页
Jina AI
Jina AI
D
Docker
博客园 - 司徒正美
让小产品的独立变现更简单 - ezindie.com
让小产品的独立变现更简单 - ezindie.com
Microsoft Security Blog
Microsoft Security Blog
阮一峰的网络日志
阮一峰的网络日志

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
My Chemical Harness: Evolutionary Molecular Design over S...
César Ojeda, Darius A. Faroughy, Maryam Karimi, Payam Zarrintaj, · 2026-06-09 · via cs.NE updates on arXiv.org

Designing molecules with target properties is most useful when candidate structures are accompanied by feasible synthetic routes. We introduce My Chemical Harness, a route-native evolutionary framework for goal-directed molecular design in which the search population consists of executable synthetic pathways rather than isolated molecular graphs. Each route is built from purchasable building blocks and reaction templates, executed by deterministic chemistry tools, and scored through task-specific molecular oracles. Large language models (LLMs) are used only as strategy controllers that select high-level preferences over route length, move type, reaction families, motifs, and exploration pressure, while local code performs route construction, validation, deduplication, scoring, selection, and memory updates. This separation lets the LLM guide exploration without allowing it to introduce hallucinated products or unsupported reaction steps. On a soluble epoxide hydrolase proxy task, our LLM agent improves over single pass LLM and deterministic controllers, reaching state-of-the-art performance across the sEH score, synthetic accessibility score, and AiZynthFinder success rate metrics. These results suggest that constrained LLM agents can play a significant role in molecular discovery without requiring training, fine-tuning, or dedicated generative models.