Evidence map›Paper›PMID 40008195›Full record

ArticleThe journal of physical chemistry. C, Nanomaterials and interfaces2025

Accessing Numerical Energy Hessians with Graph Neural Network Potentials and Their Application in Heterogeneous Catalysis.

Brook Wander, Joseph Musielewicz, Raffaele Cheula, John R Kitchin

Abstract read
In one paragraph

Article in The journal of physical chemistry. C, Nanomaterials and interfaces, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

0numbers the graph read from it
0cells of the map it votes in
2citing 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

2 citing papers in PubMed.

  1. Accelerating Catalyst Materials Discovery With Large Artificial Intelligence Models.Angewandte Chemie (International ed. in English) · 2026
    Review
  2. Automated Pynta-Based Curriculum for ML-Accelerated Calculation of Transition States.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025
    Article
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

4 authors.

Brook WanderDepartment of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States.
Joseph MusielewiczDepartment of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States.
Raffaele CheulaDepartment of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States.
John R KitchinDepartment of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States.ORCID https://orcid.org/0000-0003-2625-9232

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Access to the potential energy Hessian enables determination of the Gibbs free energy and certain approaches to transition state search and optimization. Here, we demonstrate that off-the-shelf pretrained Open Catalyst Project (OCP) machine learned potentials (MLPs) determine the Hessian with great success (58 cm

Identifiers

PMID40008195
PMCPMC11849433

What OpenQuestion holds

Textmetadata
LicenceCC BY
Read underepoch 390

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.