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ZENODO
Preprint . 2025
License: CC BY
Data sources: ZENODO
ZENODO
Preprint . 2025
License: CC BY
Data sources: Datacite
ZENODO
Preprint . 2025
License: CC BY
Data sources: Datacite
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Advancing AlphaFold-Class Systems Beyond Accuracy: Deterministic Computation for Reproducible Scientific AI

Authors: Kumar, Sanjay;

Advancing AlphaFold-Class Systems Beyond Accuracy: Deterministic Computation for Reproducible Scientific AI

Abstract

Recent advances in protein structure prediction, most notably AlphaFold, have demonstrated near-experimental accuracy for many classes of proteins. Despite this success, AlphaFold-class systems remain fundamentally stochastic, lacking formal guarantees of determinism, replayability, and auditability across time, hardware, and software environments. These limitations constrain their use as reliable computational evidence in regulated and safety-critical scientific workflows. This paper argues that predictive accuracy alone is insufficient to advance the state of the art in scientific artificial intelligence. We analyze current techniques used to mitigate nondeterminism in AlphaFold-class systems-including fixed random seeds, constrained sampling, deterministic GPU kernels, and rigid environment control-and show that these approaches enforce reproducibility procedurally rather than structurally. We then introduce a deterministic systems perspective based on the Deterministic Computation Law (DCL), which establishes canonicalized state representation, invariant decision rules, and replayable reasoning as necessary conditions for reproducible computation. We show that DCL does not modify or replace AlphaFold’s learned predictive models, but instead constrains their use within a deterministic judgment framework that enables reproducible selection, verification, and reuse of predicted structures. By separating stochastic perception from deterministic decision-making, this framework advances AlphaFold-class systems from high-accuracy predictors to reproducible, auditable, and regulator-ready computational tools, establishing determinism as an independent axis of progress in scientific AI.

Keywords

Deterministic computation, reproducible AI, scientific artificial intelligence, AlphaFold, protein structure prediction, computational reproducibility, deterministic systems, auditability, canonical state representation, replayable computation, stochastic vs deterministic systems, trustworthy AI, regulator-ready AI, scientific machine learning

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
Green