arXiv:2607. 19816v1 Announce Type: cross Abstract: Determining molecular structures from spectroscopic data remains fundamentally challenging because the inverse problem is intrinsically underdetermined: individual spectra are sparse, low-dimensional, and encode only partial structural evidence relative to the vast space of possible molecules.
arXiv:2608. 14720v1 Announce Type: cross Abstract: Following the molecular discovery and synthesis revolutions, scalable automated structure elucidation from routine spectroscopic data remains an outstanding challenge.
arXiv:2512. 19733v3 Announce Type: replace-cross Abstract: Molecular structure elucidation from spectroscopic data is a long-standing challenge in Chemistry, traditionally requiring expert interpretation.
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.
arXiv:2606. 30961v1 Announce Type: cross Abstract: Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art (SOTA) models have remained largely confined to independent codebases and lack support for diverse chemical species.
arXiv:2607. 23607v1 Announce Type: new Abstract: Molecular structure elucidation from tandem mass spectra (MS/MS) is a central inverse problem in analytical chemistry.
arXiv:2606. 17077v1 Announce Type: cross Abstract: Proton dissociation constants (pKa) are critical for functional molecule discovery and molecular modeling.
arXiv:2608. 13341v1 Announce Type: cross Abstract: Infrared (IR) spectroscopy is widely used for chemical sensing, but extracting reliable chemical information from spectra remains challenging.
Infrared (IR) spectroscopy is widely used for chemical sensing, but extracting reliable chemical information from spectra remains challenging. Conventional interpretation is labor-intensive, relies on prior knowledge and reference spectra, and is difficult to scale, whereas most machine-learning methods are tailored to individual tasks or datasets, require large labeled training sets, and transfer poorly across analytical objectives and experimental datasets.
arXiv:2607. 19406v1 Announce Type: new Abstract: Structural elucidation from Nuclear Magnetic Resonance (NMR) data remains a fundamental bottleneck across chemistry, materials science, and biology.
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.
arXiv:2607. 26164v1 Announce Type: new Abstract: Automated molecular structure elucidation from infrared (IR) spectroscopy data has seen significant advancements in recent years, but its broad applicability is limited by a reliance on pre-determined chemical formulas provided as auxiliary model inputs.
arXiv:2606. 30170v1 Announce Type: cross Abstract: Generative molecular design is shaped by simple proxy benchmarks for drug-like properties and models pretrained on large pharmaceutical datasets.