arXiv:2607. 09978v1 Announce Type: cross Abstract: Here, we present a platform built on our inverted Graph Transformer Network, IMPRESSION-G2, which can accurately and rapidly reconstruct molecular bonding directly from experimental nuclear magnetic resonance (NMR) spectroscopic information.
By Zheqi Jin, Grace Armitage, Richard Cox, Ben Honor\'e, Mohammad Golbabaee, Craig Butts
arXiv:2512. 18531v2 Announce Type: replace-cross Abstract: One-dimensional NMR spectroscopy is one of the most widely used techniques for the characterization of organic compounds and natural products.
By Frank Hu, Jonathan M. Tubb, Dimitris Argyropoulos, Sergey Golotvin, Mikhail Elyashberg, Grant M. Rotskoff, Matthew W. Kanan, Thomas E. Markland
arXiv:2606. 19374v1 Announce Type: cross Abstract: Graph-based representations are widely used in protein modeling, yet many existing approaches rely primarily on sequence adjacency or geometric proximity, which only partially reflect the principles governing protein folding.
By Mohamed Mouhajir, Limei Wang, El Houcine Bergou, Hajar El Hammouti, Lamiae Azizi, Dongqi Fu
arXiv:2509. 22468v2 Announce Type: replace-cross Abstract: High-quality molecular representations are essential for property prediction and molecular design, yet large labeled datasets remain scarce.
By Boshra Ariguib, Mathias Niepert, Andrei Manolache
arXiv:2510.07289v2 Announce Type: replace
Abstract: Molecular graph representation learning is widely used in chemical and biomedical research. While pre-trained 2D graph encoders have demonstrated s...
By Xingtong Yu, Chang Zhou, Xinming Zhang, Yuan Fang
WEECFP-SuRGE introduces a position‑aware substructure encoding method that combines tokenized hierarchical Morgan fingerprints with graph‑distance‑dependent rotations applied at the input and within transformer self‑attention. The approach captures local chemistry, long‑range interactions, and molecular topology without requiring external pretraining or 3‑D conformer generation. Benchmarks on MoleculeNet and the Therapeutic Data Commons ADMET datasets show competitive performance, and a reconstruction procedure correctly identifies constitutional isomers for 92.6% of a 4,200‑molecule library.
By Robert Epps