Forecasting Conceptual Diffusion in Science: The Case of Quantum Computing
Authors: Thomas Maillart, Thibaut Chataing, David Dosu, Paul Bagourd, Julian Jang-Jaccard, Alain Mermoud
Organizations: Geneva School of Economics and Management, University of Geneva, Geneva, Switzerland · Open Quantum Institute, CERN, Geneva, Switzerland · armasuisse Science + Technology, Switzerland
Understanding and anticipating scientific change requires models that distinguish between endogenous consolidation and exogenous diffusion of scientific concepts. Using the quantum computing subtree of concepts in OpenAlex, we construct a temporally resolved concept co-occurrence network and track each concept pair through its upstream citation lineage and downstream diffusion. We train LightGBM models on distributional and diversity-aware features to predict four outcomes: endogenous reinforcement, exogenous diffusion, their ratio, and diffusion entropy. After controlling for overall publication growth of the scientific body, endogenous reinforcement proves largely unpredictable in the primary quantum-computing benchmark. In contrast, exogenous diffusion and entropy are strongly predictable (R2 up to 0.78aˋ)andaredrivenbyupstreamheterogeneity,citationbreadth,anddistributionaldispersion,asshownbySHAPanalyses;replicationsonrobotics,advancedmaterials,andneuroimplantsconfirmthatexogenousdiffusionremainsthetop−rankedtargetacrossfields(R^2_test \sim 0.60-0.87$), while endogenous predictability rises markedly in neuro implants (R^2_test = 0.83), indicating that the quantum-computing asymmetry does not generalise uniformly. Case studies reveal that sharp entropy increases coincide with the opening of new conceptual frontiers, while entropy collapses signal technological convergence or paradigm displacement. These results demonstrate that conceptual diffusion is governed by stable structural regularities embedded in semantic and citation environments. By identifying early diversity-based signals of cross-domain uptake, the approach provides a scalable foundation for anticipatory scientometrics, technology foresight, and innovation-oriented policy analysis in rapidly evolving research fields.
We introduce an explainable machine-learning approach that forecasts the structural precursors of scientific breakthroughs -- the emergence and intensification of links between research concepts -- by modelling how OpenAlex concept networks evolve over time. Using 59 semantic and topological features, a two-stage LightGBM model jointly predicts the formation and the future weight of concept pairs, adding a regression stage that quantifies expected intensity to prior link-existence forecasts. Relative to the state of the art, the approach improves accuracy and explainability at once: comparative validation across four technology and biomedical domains yields ROC-AUC in [0.954, 0.967] at all horizons without re-tuning, exceeding the roughly 0.90 of prior models, while every forecast rests on structural, auditable features rather than opaque embeddings. Classification performance is high (AUC about 0.95) and regression remains stable (RMSLE 0.45 to 0.6 over one to five years). Feature attribution shows that structural factors -- particularly Adamic-Adar similarity and degree-based Hadamard measures -- consistently drive accuracy, suggesting that breakthrough-relevant recombinations emerge in tightly connected sub-networks. Two expert-anchored cases, quantum annealing and AI-enabled quantum architectures, show the model surfacing technological convergence consistent with expert expectations. We then outline a three-layer decision architecture -- detection, expert translation, institutional integration -- that turns these forecasts into evidence-based research strategy and policy, anchored in open data and explainable features.
Thomas Maillart, Thibaut Chataing, Ntorina Antoni +4
Forecasting scientific relations can guide discovery by identifying promising connections before they emerge. Existing approaches often model concept semantics and graph structure separately or summarize semantics over coarse historical snapshots, leaving semantic representations potentially misaligned with rapidly evolving graph evidence. We propose a time-aligned evolving concept graph framework that jointly models semantic and structural evolution. Its core idea is to treat dated papers as shared update events, reconstructing semantic and structural states from the same publication history through each prediction time. Pair-level fusion combines these states to forecast first co-occurrence, relation formation, and conditional relation type. Holding architecture and training fixed, refreshing context alongside graph updates improves mean relation AUPRC by 16.6% over frozen context. On a graph built from 187,848 papers with 270,687 concepts and 7.45 million co-occurrence links, the complete framework improves mean relation AUROC from 0.9290 for the strongest evaluated baseline to 0.9722, with mean population-weighted AUPRC 0.005778.
Scientific progress depends on sequences of enabling contributions, yet existing AI4Science benchmarks largely focus on citation prediction, literature retrieval, or idea generation rather than the dependencies that make progress possible. In this paper, we introduce discovery pathway forecasting: given a target scientific contribution and the prior literature available at a specified time, the task is to (1) identify the enabling contributions required to realize it and (2) ground each in prior work when such prior work exists. We present SciPaths, a benchmark of 262 expert-annotated gold pathways and 2,444 silver pathways constructed from machine learning and natural language processing papers, where each pathway records enabling contributions, roles, rationales, and prior-work groundings or unmapped decisions. Evaluating frontier and open-weight language models, we find that the best model reaches only 0.189 F1 under strict semantic matching, with core methodological dependencies hardest to recover. Prior-work grounding improves substantially when gold enabling contributions are provided, showing that decomposition quality is a major bottleneck for end-to-end pathway recovery. SciPaths therefore shifts evaluation toward a missing capability in scientific forecasting: reasoning backward from a target contribution to the enabling scientific building blocks and prior-work dependencies that make it feasible.