Publications – XtalPi

Publications

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Publications

Integrating Multimodal AI with Encoded Medicinal Knowledge and Physics Simulations: A Unified Platform for Accelerated Drug Discovery from Patent Analysis to Potency Validation

Publications

AI-Predicted Full-Spectrum UV Correction Factors: An Analyte-Standard-Free Framework for Reaction Yield Quantification

Discovery Chemistry, Publications

SureRoute: Toward a Hallucination-Free Self-Improving Platform for Retrosynthesis

Publications, Solid State Research

Selective pore modulation in layered molecular crystals

Publications

Synthesis of Z‑allylamines via masked alkenyl anions from alkynyl tetracoordinate boron compounds

Publications

A Unified Radical C–SuFEx Platform via Catalytic EDA Complex-Mediated S(VI)─F Bond Activation

Publications, Solid State Research

Templated Nucleation of Clotrimazole and Ketoprofen on Polymer Substrates

Publications, Small Molecule Drug Discovery, Solid State Research

Tale of Two Polymorphs: Investigating the Structural Differences and Dynamic Relationship between Nirmatrelvir Solid Forms (Paxlovid)

Publications, Solid State Research

Cocrystal Synthesis through Crystal Structure Prediction

Publications, Solid State Research, Solid State Research

Effect of Polymer Additives on the Crystal Habit of Metformin HCl

Publications, Small Molecule Drug Discovery, Solid State Research

Novel Computational Approach to Guide Impurities Rejection by Crystallization: A Case Study of MRTX849 Impurities

Publications, Small Molecule Drug Discovery

Structural identification of vasodilator binding sites on the SUR2 subunit