AI Networking Cookbook: Practical recipes for AI-assisted network automation and development
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The application of a single model to bioisosteric fragment merging, dual-target design, selectivity engineering, and modality hopping without task-specific retraining is demonstrated and established interaction profiles as a chemotype-agnostic interface between structure hypotheses and molecular design.
EmmaEmb is introduced, a quantitative, model-agnostic framework for geometric correction, direct analysis, and comparison of embedding spaces that encompasses local and global analysis methods to quantify data distribution within an embedding space and enable comparisons of representations across spaces in relation to...
High-fidelity quantum chemical (QM) data sets that jointly resolve reaction thermochemistry, kinetics, and solvation at scale remain scarce, especially for radical chemistry. We introduce QuantumPioneer, an open-access reaction-centered QM database and workflow for small organic molecules, focused on peroxyl-mediated h...
RetroAgent is introduced, an LLM agent that bridges symbolic search and neural reasoning through a harness with structured memory, enabling informed decisions grounded in both global progress and domain knowledge in multi-step retrosynthesis planning.
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