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Record W4416230956 · doi:10.26434/chemrxiv-2025-6dj8j

Bringing ML to the real world: rewards are all we need

2025· article· W4416230956 on OpenAlexaff
Sergei V. Kalinin, Boris N. Slautin, Yu Liu, Mahshid Ahmadi, Kamyar Barakati, N. M. Anoop Krishnan, Heng Ji, Qing Cao, Raymundo Arróyave

Bibliographic record

VenueChemRxiv · 2025
Typearticle
Language
FieldMaterials Science
TopicMachine Learning in Materials Science
Canadian institutionsArtificial Intelligence in Medicine (Canada)
Fundersnot available
KeywordsOperationalizationExtant taxonFunction (biology)Key (lock)Measure (data warehouse)Human intelligence

Abstract

fetched live from OpenAlex

Realizing the promise of artificial intelligence (AI) to accelerate scientific progress and deliver technological impact depends on how effectively AI can be integrated into real-world decision- making processes. As Peter Norvig states, “Somewhat remarkably, almost all AI research until very recently has assumed that the performance measure can be exactly and correctly specified in the form of a utility or reward function”.1 Once the reward function is known, any problem can be formulated as an optimization or search problem – the areas well explored within the AI community. However, while the long-term objectives of a specific activity are often well defined, constructing short-term rewards that remain aligned with those goals and consistent with real- world constraints remains a major unresolved challenge. Such alignment has been achieved in domains like chess, Go, and supervised machine learning problems, where objectives are well defined and easily simulated. However, no universal solution exists for defining intermediate rewards for complex, evolving scientific goals remains an open challenge. Correspondingly, the key to operationalizing automated instruments, integrating multi-instrument self-driving laboratories, and building geographically distributed research facilities is to generate experiment- aligned probabilistic, domain-specific reward functions. These rewards must be consistent with long-term experimental objectives while remaining actionable on the timescales of decision- making on laboratory tools in microscopy and materials synthesis labs – proper reward definition operationalizes scientific intent. Here, we review the extant reward structures in the physical sciences and summarize opportunities for reward design informed by physical principles, human heuristics, and LLM-based reasoning.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

How this classification was reachedexpand

Full frame distilled prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.

metaresearch head score (Codex)0.005
metaresearch head score (Gemma)0.002
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesMeta-epidemiology (narrow), Scholarly communication, Insufficient payload (model declined to judge)
Consensus categoriesInsufficient payload (model declined to judge)
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: none
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.455
Threshold uncertainty score1.000

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0050.002
Meta-epidemiology (narrow)0.0010.001
Meta-epidemiology (broad)0.0010.000
Bibliometrics0.0010.003
Science and technology studies0.0010.001
Scholarly communication0.0020.000
Open science0.0030.002
Research integrity0.0000.001
Insufficient payload (model declined to judge)0.0040.002

Machine scores (provisional)

The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.

Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.

Opus teacher head0.018
GPT teacher head0.305
Teacher spread0.286 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; both teacher heads agree on what is shown here.

Study designBench or experimental
Domainnot available
GenreEmpirical

How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".

Quick stats

Citations0
Published2025
Admission routes1
Has abstractyes

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