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AiChemExAI CHEMISTRY EXPLORER

The comparison is part of the discovery

Published 19 September 2026. A weekly selection of source-backed research.

From the editor

Editorial

The comparison is part of the discovery

Good controls deserve some of the attention usually reserved for ingenious models. Mira introduces an issue about evidence that helps a scientist decide.

Research reviews

Molecular discovery

What a reversed sequence can teach a molecular model

An unreviewed study finds that structured practice before chemical training can improve property prediction. Its controls show why the benefit depends on more than extra training.

Materials & simulation

Teaching a phase map to respond to pressure

Exponentially tilted thermodynamic maps make environmental controls part of a generative model. Their practical promise becomes clearer when the reference simulation, sampled observable and computing budget stay in view.

Medicinal Chemistry

What counts as progress when small changes already work?

A measured survey of close analogues gives AI-assisted medicinal chemistry a tougher comparator: accessible chemistry can improve potency while exposure properties move the other way.

Pharmacology

What an organ-targeting model actually predicts

An interpretable lipid-nanoparticle classifier offers useful formulation hypotheses. Its outcome label and validation design determine how far they travel.