Peter F. Stadler

Konstantin Klemm, Anita Mehta, Peter F. Stadler

Difficult, in particular NP-complete, optimization problems are traditionally solved approximately using search heuristics. These are usually slowed down by the rugged landscapes encountered, because local minima arrest the search process. Cover-encoding maps were devised to circumvent this problem by transforming the original landscape to one that is free of local minima and enriched in near-optimal solutions. By definition, these involve the mapping of the original (larger) search space into smaller subspaces, by processes that typically amount to a form of coarse-graining. In this paper, we explore the details of this coarse-graining using formal arguments, as well as concrete examples of cover-encoding maps, that are investigated analytically as well as computationally. Our results strongly suggest that the coarse-graining involved in cover-encoding maps bears a strong resemblance to that encountered in renormalisation group schemes. Given the apparently disparate nature of these two formalisms, these strong similarities are rather startling, and suggest deep mathematical underpinnings that await further exploration.

Andre de Carvalho, Robson Bonidia, Jude Dzevela Kong et al.

Infectious diseases, transmitted directly or indirectly, are among the leading causes of epidemics and pandemics. Consequently, several open challenges exist in predicting epidemic outbreaks, detecting variants, tracing contacts, discovering new drugs, and fighting misinformation. Artificial Intelligence (AI) can provide tools to deal with these scenarios, demonstrating promising results in the fight against the COVID-19 pandemic. AI is becoming increasingly integrated into various aspects of society. However, ensuring that AI benefits are distributed equitably and that they are used responsibly is crucial. Multiple countries are creating regulations to address these concerns, but the borderless nature of AI requires global cooperation to define regulatory and guideline consensus. Considering this, The Global South AI for Pandemic & Epidemic Preparedness & Response Network (AI4PEP) has developed an initiative comprising 16 projects across 16 countries in the Global South, seeking to strengthen equitable and responsive public health systems that leverage Southern-led responsible AI solutions to improve prevention, preparedness, and response to emerging and re-emerging infectious disease outbreaks. This opinion introduces our branches in Latin American and Caribbean (LAC) countries and discusses AI governance in LAC in the light of biotechnology. Our network in LAC has high potential to help fight infectious diseases, particularly in low- and middle-income countries, generating opportunities for the widespread use of AI techniques to improve the health and well-being of their communities.

Tieu-Long Phan, Nhu-Ngoc Nguyen Song, Peter F. Stadler

We present SynRXN, a unified benchmarking framework and open-data resource for computer-aided synthesis planning (CASP). SynRXN decomposes end-to-end synthesis planning into five task families, covering reaction rebalancing, atom-to-atom mapping, reaction classification, reaction property prediction, and synthesis route design. Curated, provenance-tracked reaction corpora are assembled from heterogeneous public sources into a harmonized representation and packaged as versioned datasets for each task family, with explicit source metadata, licence tags, and machine-readable manifests that record checksums, and row counts. For every task, SynRXN provides transparent splitting functions that generate leakage-aware train, validation, and test partitions, together with standardized evaluation workflows and metric suites tailored to classification, regression, and structured prediction settings. For sensitive benchmarking, we combine public training and validation data with held-out gold-standard test sets, and contamination-prone tasks such as reaction rebalancing and atom-to-atom mapping are distributed only as evaluation sets and are explicitly not intended for model training. Scripted build recipes enable bitwise-reproducible regeneration of all corpora across machines and over time, and the entire resource is released under permissive open licences to support reuse and extension. By removing dataset heterogeneity and packaging transparent, reusable evaluation scaffolding, SynRXN enables fair longitudinal comparison of CASP methods, supports rigorous ablations and stress tests along the full reaction-informatics pipeline, and lowers the barrier for practitioners who seek robust and comparable performance estimates for real-world synthesis planning workloads.

Klaus Weinbauer, Tieu-Long Phan, Peter F. Stadler et al.

Machine learning models that predict the feasibility of chemical reactions have become central to automated synthesis planning. Despite their predictive success, these models often lack transparency and interpretability. We introduce a novel formulation of prime implicant explanations--also known as minimally sufficient reasons--tailored to this domain, and propose an algorithm for computing such explanations in small-scale reaction prediction tasks. Preliminary experiments demonstrate that our notion of prime implicant explanations conservatively captures the ground truth explanations. That is, such explanations often contain redundant bonds and atoms but consistently capture the molecular attributes that are essential for predicting reaction feasibility.

David H. Wolpert, Michael H. Price, Stefani A. Crabtree et al.

Historical processes manifest remarkable diversity. Nevertheless, scholars have long attempted to identify patterns and categorize historical actors and influences with some success. A stochastic process framework provides a structured approach for the analysis of large historical datasets that allows for detection of sometimes surprising patterns, identification of relevant causal actors both endogenous and exogenous to the process, and comparison between different historical cases. The combination of data, analytical tools and the organizing theoretical framework of stochastic processes complements traditional narrative approaches in history and archaeology.