Chemistry shapes and creates the disposition of the world's resources and exponentially provides new substances for the welfare and hazard of our civilisation. Therefore, understanding the knowledge processes associated to this material production is central for chemistry and society at large. This two-day conference aims at bringing together specialists from various disciplines to present and discuss their perspectives to analyse the evolution of chemistry. They include chemists, computer scientists, historians, linguists, mathematicians, physicists and sociologists.
In the first twenty years after the end of the Cold War and the dissolution of the USSR, nine superheavy elements have been added to the actinide row of the periodic system, compared to thirteen during the four decades of bipolar stalemate. The overwhelming majority of the new elements during the earlier era were discovered by the Americans; since the 1990s, when the geopolitical and economic strength of the United States was uncontested, zero superheavy elements have been discovered by the once dominant Berkeley. Even more surprisingly, fully five of these later superheavies were synthesized in the Russian Federation, a seemingly paradoxical counterexample to the contemporary narrative of post-Soviet science in shambles. The history of the “transfermium wars” has often been framed as a partially geopolitical story; what came next is typically narrated devoid of such considerations. This presentation situates both the findings at Dubna (and to a lesser extent at the GSI in Darmstadt) and the failures at Berkeley firmly in the context of the transformations of collaborative patterns that emerged with the New World Order of the 1990s.
This presentation will examine several topics related to the social and institutional history of chemistry in Imperial Russia and the early Soviet Union. First, I will consider one possible contributing factor to the professionalization of chemistry in Russia, which began around the middle of the 19th century. I will examine whether this process of professionalization involved a major shift in the social origins or other social characteristics of Russian chemists. Next, I will discuss some possible ways to determine how connected academic chemists in Russia were with the chemical industry in the country. Finally, I will consider some approaches for using available information from chemistry periodicals and other reference books to provide us with information about the spread of trained chemists in Russia and the early Soviet Union.
The growing volume of data and increased computing capabilities are transforming computational approaches into essential tools for historians. In addition to offering innovative solutions to historical inquiries, computational history allows for asking and solving novel questions related to large scale patterns. Chemistry, being the science with the highest publication output associated to its exponential growth of new substances and reactions, is is not lacking in data. Presently, this information is amassed in extensive electronic databases, placing a vast reservoir of knowledge at our disposal and providing numerous opportunities for computational analyses that illuminate the history of chemistry and the evolution of chemical knowledge. Here we summarise our findings on the chemical space, defined as the compilation of chemicals and reactions documented in scientific literature over the years.
The concept of chemical space holds a pivotal role in the history of chemistry, intimately tied to the material, social, and semiotic dimensions of the discipline, all of which contribute to the formation of chemical knowledge. Our results encompass: i) the consistent exponential growth of the chemical space for more than two centuries, prompting inquiries into the factors sustaining this growth; ii) the reliance on a select few substances and reactions to drive the expansion; iii) the crucial role of synthesis in broadening the chemical space; iv) the self-reinforcing processes establishing path dependencies in space expansion, resulting in a pronounced bias towards organic chemistry; v) the interplay between the chemical space and social factors such as World Wars and political tensions; and vi) the intertwine between the space and the historical development of fundamental chemistry concepts like the periodic system. We conclude by exploring unresolved questions and outlining challenges for the computational history of chemistry.
Following up on previous detailed studies on the chemical space, we preset a thorough analysis of a large bibliographic data set for the publications where new chemical substances and reactions were reported in the scientific literature during the period 1840-2021. From it, we unveil a plethora of details on the dynamics and structure of the interactions in the community of chemists dedicated to the discovery of new substances. In particular, we provide a simple model of growth of the community as a linear birth-death process, that successfully explains one of the main global features observed in the data: The sustained exponential growth of discovery of new chemical substances. We go into further detail on the structure of the community by reconstructing the collaboration networks and their statistical properties.
Can chemistry provide answers to big metaphysical questions? Modern chemists do not usually think of their science in that way, preferring to see it as a practical science, with modest and practical ambitions. Modern philosophers tend to agree with them, either because they think that the project of grounding metaphysical truths in empirical science is hopeless, or because they think that only such fundamental sciences as physics can answer questions of sufficient generality and abstractness to count as metaphysical. In my view these kinds of views seriously underestimate what chemistry can contribute to metaphysics.
Chemistry’s unmetaphysical view of itself predated the nineteenth century, but it was strengthened and entrenched by debates over the acceptability and significance of the atomic theory. Nevertheless, at the very same time chemistry seems to have developed answers to some rather ‘big questions.’ They include the following:
Is the great diversity of chemical substances we see around us composed of a finite stock of chemical elements, combined in myriad different ways?
Is there a unique kind of atom for every chemical element? Is that what makes a chemical element the element that it is, and not another one?
Does every chemical substance have a structure at the molecular scale, which determines its chemical behaviour? Is that what makes a chemical substance the element that it is, and not another one?
One might doubt whether answers to these questions count as metaphysical, and also whether they are really known to be true today. I argue that these doubts derive from arbitrary and confused limits on what counts, respectively, as metaphysics and as knowledge. I also argue that these questions would have been regarded as metaphysical before the nineteenth century.
The path from science to metaphysics is not without pitfalls, however. I compare and contrast the above cases with two failures: Pierre-Simon Laplace’s attempt to infer the truth of determinism from the success of Newtonian mechanics, and claims that Friedrich Wöhler’s synthesis of urea refuted vitalism and founded the subdiscipline of organic chemistry.
Our research explores the evolution of scientific writing since the inception of the first scientific journal, "Philosophical Transactions of the Royal Society," established in 1665 under Henry Oldenburg's visionary editorship. Although the journal's primary function—to disseminate new scientific discoveries—has remained constant, the language and style of scientific communication have undergone significant changes over the centuries. Our study is anchored in the hypothesis that the linguistic development of scientific writing is driven by the dual processes of specialization and conventionalization, aimed at enhancing the efficiency of communication.
To investigate these socio-linguistic changes, we apply methods developed at our Collaborative Research Center, rooted in information-theoretic measures. This approach facilitates the study of language variation on a large scale, enabling a comprehensive understanding of the evolution of scientific discourse. Our methodology includes two pivotal components:
Data-Driven Feature Selection by Relative Entropy: This aspect of our approach allows for the identification of distinctive features of linguistic variation. Using the principle of relative entropy, as outlined by Kullback & Leibler (1951) and Fankhauser et al. (2014), we can compare entire linguistic levels across different dimensions—such as time, situational context, and social variables—without the need for pre-selecting specific features. This data-driven selection process reveals the unique characteristics and changes in scientific language over time.
Context-Aware Analysis by Surprisal: Building on the concept of surprisal, as introduced by Shannon (1948), our approach models linguistic variation based on the amount of information a linguistic unit conveys in its preceding context. This method allows us to understand how certain words or phrases become more or less predictable over time within scientific discourse, reflecting the evolving norms and expectations of the scientific community.
Through these advanced analytical techniques, our research aims to shed light on the complex mechanisms that have shaped the language of scientific communication over the centuries. We seek to understand not just how scientific writing has changed, but also why these changes have occurred, revealing the underlying socio-linguistic forces at play in the evolution of this specialized form of communication.
The reconstruction of social or material relations with digital humanities methods for historical research can be a useful tool to open new avenues of thinking. In this contribution I introduce methods applied in the context of "The Sphere", a research project aiming to understand the homogenization of scientific knowledge in the early modern period. Using a fingerprinting technique, we recover potential social relations between the producers of printed scientific textbooks. Applying models from epidemics to the spreading of parts of printed books, we can recover temporal regimes of change as well as the institutional embedding of these accumulation processes. I end with an outlook on the potential of agent-based simulation for historical research.
During recent years, we have witnessed a growing convergence between historical disciplines and research in Artificial Intelligence (AI). This convergence operates on various levels and brings about diverse impacts: from basic classificatory models aiding source analysis to unsupervised models autonomously establishing similarity-based relationships among data sources. Additionally, there are eXplainable AI approaches that elevate machine learning (ML) models from mere supportive tools to active investigative instruments capable of generating insights and enriching domain experts' knowledge.
This presentation will delve into how this evolving dynamic is reshaping the relationship between micro and macro history. It will draw upon current research examples to illustrate how the amalgamation of AI research and historical disciplines might pave the way for AI-generated long-term trend analyses. These analyses, in turn, could serve as a guide for historians seeking specific relevant moments and cases within or characterizing the historical process they are investigating.
Discussions of the history of modern chemistry from the perspective of the expansion of chemical knowledge, or the “chemical space” resulting from exponential increases in the number of known chemical processes and substances [1], are necessarily based on the assumption that the chemical space is primarily if not wholly a public space.
Necessarily, because quantitative analyses of this kind are based on evidence from publications, primarily journal articles but also including patents [2]. Yet patents raise the complicating issue of private enterprise, because since the late 19th century most patents have come either from industrial-academic collaboration, or increasingly from wholly private in-house research, as a key part of the social system of chemistry [3]. The questions thus arise: what is the role of private enterprise in expanding the chemical space, how has that role changed over time, and how can one analyze a potentially hidden, private dimension of the resulting space? To open a possible pathway toward general answers to these questions, this paper will develop a framework for comparative analysis based on the German chemical industry and its symbiosis with academic chemists in the years 1870-1939 – arguably the most chemically productive interaction of the era – with briefer consideration of competing national industries and their interactions with academic scientists, particularly in Britain and the United States. In its conclusion, the paper will argue for the necessity of interdisciplinary collaboration in historical analysis, incorporating both quantitative and archival-documentary evidence [4], but will also consider the limitations of such analysis, in view of the unstable character of industrial archives.
1 Jürgen Jost and Guillermo Restrepo, The Evolution of Chemical Knowledge: A Formal Setting for its Analysis (Cham, Switzerland: Springer Nature, 2022), pp. 17-18.
2 Jost and Restrepo, Evolution, pp. 3-4, 74-75; here non-public sources are admitted for knowledge about failed reactions.
3 Jost and Restrepo, Evolution, pp. 28-29, 37, 50.
4 Cf. Jost and Restrepo, Evolution, p. 77, noting the archives of BASF and Bayer as key sources.
Changes in the number of publications in a certain field might reflect the dynamic of scientific progress in this field, since an increase in the number of publications can be interpreted as an increase in the field-specific knowledge. A methodological approach to analyze the dynamics of science on lower aggregation levels, i.e., the level of research fields, is presented. This trend analysis approach is able to uncover very recent trends, and the methods used to study the trends are simple to understand for the possible recipients of the results. In order to demonstrate the trend analysis approach, the annual number of publications (including patents) in chemistry (and related areas) between 2014 and 2020 is analyzed identifying those fields in chemistry with the highest dynamics (largest rates of change in publication counts). The study is based on the mono-disciplinary literature database CAplus. The results reveal that the number of publications in the Caplus database is increasing since many years. Research regarding optical phenomena and electrochemical technologies was found to be among the emerging topics in recent years.
Information about the chemical space gathered in Reaxys database can be used to test whether the chemical space has being growing randomly or not during the last 221 years. To do so, we need to compare the data with a random model using some statistical measures in order to quantify the differences. In this talk, we will show (i) the main aspects of the Erdős–Rényi model we used to test the randomness of the chemical space growth, (ii) that the chemical space has been "moving away" from randomness at rate close to be an exponential rate and (iii) similar results for some chemical families like rare earths, organic and inorganic chemicals and others.
It is well known that the chemical compounds constructed from 4 elements C,H,N,O account for approximately 95 percent of all new substances found every year, hence investigating this data can answer partly a question on how one can learn and predict the evolution of the chemical data. Following the languages of stochastic processes and dynamical systems, we explain the phenomena that the log-volatility of the new substances has the tendency to reduce over time and that the process has long-range dependence. As it turns out, the chemical space is very well structured in topological shape which indicates the influence of certain rules and methods in creating new chemical substances.
How much of chemistry can we understand by situating its products and processes in “chemical space”? The question is partly about how much chemistry’s qualitative and heuristic rules of thumb can be reduced to quantitative concepts and metrics, but it is also a matter of what the most informative scale of reductionism is. That issue becomes even more acute as chemistry morphs into biology – which is why it seems surprising that the reductionistic impulse, seeking explanations (even for behavioural observations, say) in gene sequences or protein structures, appears to be even stronger in the life sciences. In this talk I explore how current work in complex chemical systems and in molecular biology is changing our notions of what the most “informative levels” of these systems are.
In the 2010s, rare earths gained significant attention in the global media due to the political tensions arising from China's announcement of a potential halt in its exports of these 17 chemical elements. This political maneuver underscored the widespread dependence of contemporary technology and economic progress on this relatively small segment of the chemical space located at the fringes of the periodic table. In this discussion, we present findings concerning the research-level implications of the so-called rare-earth crisis. By examining the annual production of new rare-earth chemicals from 1981 to 2020, we identified the predominant role played by the USA, China, and a handful of other nations in rare-earth research before 2003. Subsequently, there was a marked surge in China's influence, firmly establishing the Asian country not only as a commercial leader in rare earths but also as a key player in research. Our analysis also revealed that China's post-2003 ascendancy is primarily attributed to internal Chinese research efforts. In contrast, the scientific contributions of the USA, the second-largest producer of rare-earth knowledge, heavily rely on collaboration with Chinese counterparts. Intriguingly, despite the well-known magnetic properties of several rare earths, the expansion of the chemical space associated with these elements has predominantly stemmed from the growth of organometallic chemistry rather than advancements in alloy development.
It is well known that Dmitri I. Mendeleev (1834–1907) successfully predicted the existence of several unknown elements. Some of these predictions were highly appreciated after the discovery of the corresponding elements. This was the case with gallium, scandium, and germanium. It is often assumed that the predictions led to a targeted search for these elements. Although Victor von Richter (1841–1891) saw great interest in the discovery of eka-silicon, there was no specific program to find it. This paper will describe the discovery process of germanium in particular, but in comparison with gallium and scandium. Clemens Winkler (1838–1904) discovered it in 1886, in a time, when also a woman worked in his laboratory. But he was primarily interested in the composition of the new mineral argyrodite found near Freiberg, not in completing the periodic table. After Winkler’s publication of the new element, Mendeleev did not accept it as eka-silicon, but letters from Lothar Meyer (1830–1895) and von Richter show that they recognized the connection between germanium and eka-silicon. A precise determination of the atomic weight of germanium finally convinced Mendeleev, and he later celebrated Winkler as one of the “verifiers” of the periodic system.
