Evidence map›Paper›PMID 41604265›Full record

ArticleProceedings of the National Academy of Sciences of the United States of America2026

The seeds of the future are in the present: A blind exploration of metastable states.

Timothée Devergne, Vladimir Kostic, Massimiliano Pontil, Michele Parrinello

Abstract read
In one paragraph

Article in Proceedings of the National Academy of Sciences of the United States of America, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing 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

1 citing paper in PubMed.

  1. The seeds of the future are in the present: A blind exploration of metastable states.Proceedings of the National Academy of Sciences of the United States of America · 2026
    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.

Timothée DevergneAtomistic Simulations, Italian Institute of Technology, Genova 16152, Italy.ORCID 0000-0001-8369-237X
Vladimir KosticComputational Statistics and Machine Learning, Italian Institute of Technology, Genova 16152, Italy.ORCID 0000-0002-2876-8834
Massimiliano PontilComputational Statistics and Machine Learning, Italian Institute of Technology, Genova 16152, Italy.
Michele ParrinelloAtomistic Simulations, Italian Institute of Technology, Genova 16152, Italy.ORCID 0000-0001-6550-3272

Funding

EC | NextGenerationEU (NGEU) PE0000013 CUP J53C22003010006
6 · The paper itself

Abstract

In this work, we present a type of molecular dynamics simulation that aims at finding, in a blind way, metastable states. Using only data coming from an initial unbiased simulation, and with the help of an appropriately defined loss function, we compute a bias that favors sampling yet unexplored configurational space regions, encouraging the system to leave the initial basin. In our work, we take advantage of what is normally thought to be a defect, namely the difficulty of neural networks to generalize. Contrary to most other enhanced sampling methods, which need previous knowledge of the reactive process, we are able to explore in a blind way metastable states, overcoming otherwise insuperable kinetic bottlenecks. We illustrate the workings of the method with a number of instructive examples.

Indexed as

enhanced samplingexplorationmachine learningmolecular dynamics

Identifiers

PMID41604265
PMCPMC12867751

What Socratic holds

Textmetadata
LicenceCC BY-NC-ND
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 Socratic graph.