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Mohammad R. Seyedsayamdost

dblp:424/4946 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2025
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Artificial intelligence and machine learning · 1 · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%
Artificial intelligence
1 paper
Generative modeling · 77% Deep learning architectures and training · 23%

Topics — the 4 heaviest of 4, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Generative modeling
diffusion model
0.912025
Atomic Diffusion Models for Small Molecule Structure Elucidation from NMR Spectra · NeurIPS 2025
Bioinformatics and computational biology › structural biology
molecular structure determination
0.912025
Atomic Diffusion Models for Small Molecule Structure Elucidation from NMR Spectra · NeurIPS 2025
Bioinformatics and computational biology › structural biology
NMR structure determination
0.912025
Atomic Diffusion Models for Small Molecule Structure Elucidation from NMR Spectra · NeurIPS 2025
Machine learning › Deep learning architectures and training
transformer
0.312025
Atomic Diffusion Models for Small Molecule Structure Elucidation from NMR Spectra · NeurIPS 2025

Methods — techniques the papers use, named apart from their topics

transformer · 1.7diffusion model · 1.7
YearPublicationVenuePosition
2025 Atomic Diffusion Models for Small Molecule Structure Elucidation from NMR Spectra
abstract
Nuclear Magnetic Resonance (NMR) spectroscopy is a cornerstone technique for determining the structures of small molecules and is especially critical in the discovery of novel natural products and clinical therapeutics. Yet, interpreting NMR spectra remains a time-consuming, manual process requiring extensive domain expertise. We introduce ChefNMR (CHemical Elucidation From NMR), an end-to-end framework that directly predicts an unknown molecule's structure solely from its 1D NMR spectra and chemical formula. We frame structure elucidation as conditional generation from an atomic diffusion model built on a non-equivariant transformer architecture. To model the complex chemical groups found in natural products, we generated a dataset of simulated 1D NMR spectra for over 111,000 natural products. ChefNMR predicts the structures of challenging natural product compounds with an unsurpassed accuracy of over 65%. This work takes a significant step toward solving the grand challenge of automating small-molecule structure elucidation and highlights the potential of deep learning in accelerating molecular discovery.
Ziyu Xiong, Foyez Alauddin, Chu Xin Cheng, Joon Soo An, Mohammad R. Seyedsayamdost, Ellen D. Zhong
NeurIPS6