cheminformatics

Fraglingo introduces an attachment-aware autoregressive model for molecular design that generates molecules by jointly predicting fragment identity and attachment in a continuous latent space, enhancing property control and flexibility.

GraphNOSE is an open-source graph transformer framework that predicts multi-label odor descriptors from molecular structures, achieving superior performance over existing methods with fewer parameters and improved generalization to out-of-distribution compounds.

A blog post implementing the Extended Connectivity Fingerprint (ECFP) in APL, with references to the original Rogers and Hahn paper and several other resources.

Anthropic launches Claude Science, a desktop app for macOS and Linux that provides a unified research environment for life sciences, integrating AI, databases, HPC, and tools for genomics, proteomics, structural biology, and more.

Google DeepMind has open-sourced Science Skills, a collection of agent skills for scientific research tasks including genomics, structural biology, and cheminformatics, to accelerate agentic workflows with scientific grounding and higher token efficiency.