Evidence map›Paper›PMID 41968591›Full record

ArticleJournal of computational chemistry2026

Efficient Machine Learning Prediction of Solvent-Dependent

Jyothika R Pillay, Michael Ringleb, Alexander Croy, Stefan Zechel, Ulrich S Schubert, Stefanie Gräfe

Abstract read
In one paragraph

Article in Journal of computational chemistry, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

0numbers the graph read from it
0cells of the map it votes in
0citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

0 citing papers in PubMed.

No citing paper in PubMed yet.

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

6 authors.

Jyothika R PillayInstitute of Physical Chemistry (IPC), Friedrich Schiller University Jena, Jena, Germany.
Michael RinglebInstitute for Organic and Macromolecular Chemistry (IOMC), Friedrich Schiller University Jena, Jena, Germany.ORCID https://orcid.org/0000-0002-7320-8529
Alexander CroyInstitute of Physical Chemistry (IPC), Friedrich Schiller University Jena, Jena, Germany.
Stefan ZechelInstitute for Organic and Macromolecular Chemistry (IOMC), Friedrich Schiller University Jena, Jena, Germany.
Ulrich S SchubertInstitute for Organic and Macromolecular Chemistry (IOMC), Friedrich Schiller University Jena, Jena, Germany.
Stefanie GräfeInstitute of Physical Chemistry (IPC), Friedrich Schiller University Jena, Jena, Germany.ORCID https://orcid.org/0000-0002-1747-5809

Funding

Deutsche Forschungsgemeinschaft 364549901Deutsche Forschungsgemeinschaft 497115849Thüringer Aufbaubank 2022 FGI 0015
6 · The paper itself

Abstract

Accurate prediction of NMR chemical shifts in transition metal complexes remains challenging due to the wide range of coordination environments and complex electronic structures of these systems. In this work, we present a machine learning approach (ML) for rapid and accurate prediction of

Indexed as

machine learningNMR spectroscopySOAP descriptorssolvent effectszinc complexes

Identifiers

PMID41968591
PMCPMC13071242

What OpenQuestion holds

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LicenceCC BY
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Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.