physics.chem-ph · 2026-09-16 · No. 115

Chemical Physics, 2026-09-16.

1 new papers in physics.chem-ph. Titles, authors, abstracts. Links to arXiv. Want this in your inbox every morning? Subscribe →

01 — The papers

1 entries
  1. 01

    QALPA: Property-guided diffusion modeling for efficient exploration of chemical spaces of flexible molecules

    Michael Hanna, Julian Cremer, Zekiye Erarslan, Leonardo Medrano Sandonas

    physics.chem-ph · cs.AI

    Exploring the chemical space of flexible molecules remains challenging because the vast number of possible compounds and conformations, together with the increasing cost and limited generalization of 3D generative models for larger and more complex molecules, restrict access to unexplored chemistry. Here, we introduce QALPA ("Quantum-Aware Learning for Property-space Augmentation"), a property-guided generative framework that combines an...

    arxiv.org/abs/2609.16527 · PDF

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