ArticleDigital discovery2025
Assessing zero-shot generalisation behaviour in graph-neural-network interatomic potentials.
Article in Digital discovery, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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.
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.
Who cites it
0 citing papers in PubMed.
No citing paper in PubMed yet.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
With the rapidly growing availability of machine-learned interatomic potential (MLIP) models for chemistry, much current research focuses on the development of generally applicable and "foundational" MLIPs. An important question in this context is whether, and how well, such models can transfer from one application domain to another. Here, we assess this transferability for an MLIP model at the interface of materials and molecular chemistry. Specifically, we study GO-MACE-23, a model designed for the extended covalent network of graphene oxide, and quantify its zero-shot performance for small, isolated molecules outside its direct scope, as well as for examples of chemical reactions. Our work provides quantitative insight into the generalisation ability of graph-based MLIP models and, by exploring their limits, can help to inform future developments.
Identifiers
What OpenQuestion holds
Registered trials
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.