004 Datenverarbeitung; Informatik
Refine
Year of publication
Document Type
- Article (259)
- Doctoral Thesis (147)
- Working Paper (122)
- Bachelor Thesis (53)
- Conference Proceeding (53)
- Diploma Thesis (48)
- Preprint (44)
- Part of a Book (42)
- Contribution to a Periodical (39)
- diplomthesis (31)
Is part of the Bibliography
- no (905)
Keywords
- Lambda-Kalkül (21)
- Inklusion (13)
- Formale Semantik (11)
- Barrierefreiheit (10)
- Digitalisierung (10)
- Operationale Semantik (9)
- artificial intelligence (9)
- data science (9)
- lambda calculus (9)
- machine learning (9)
Institute
- Informatik (475)
- Informatik und Mathematik (104)
- Präsidium (74)
- Frankfurt Institute for Advanced Studies (FIAS) (54)
- Medizin (54)
- Wirtschaftswissenschaften (45)
- Physik (35)
- Hochschulrechenzentrum (24)
- studiumdigitale (24)
- Extern (12)
- Mathematik (11)
- Rechtswissenschaft (11)
- Biowissenschaften (10)
- Geschichtswissenschaften (8)
- Universitätsbibliothek (8)
- Center for Scientific Computing (CSC) (7)
- Deutsches Institut für Internationale Pädagogische Forschung (DIPF) (7)
- Gesellschaftswissenschaften (7)
- Psychologie (7)
- Neuere Philologien (6)
- Ernst Strüngmann Institut (5)
- Goethe-Zentrum für Wissenschaftliches Rechnen (G-CSC) (5)
- Erziehungswissenschaften (4)
- Geowissenschaften (4)
- Kulturwissenschaften (4)
- MPI für Hirnforschung (4)
- Exzellenzcluster Die Herausbildung normativer Ordnungen (3)
- House of Finance (HoF) (3)
- Senckenbergische Naturforschende Gesellschaft (3)
- Sustainable Architecture for Finance in Europe (SAFE) (3)
- Biochemie und Chemie (2)
- Center for Financial Studies (CFS) (2)
- Geographie (2)
- Psychologie und Sportwissenschaften (2)
- Sprach- und Kulturwissenschaften (2)
- Biochemie, Chemie und Pharmazie (1)
- Biodiversität und Klima Forschungszentrum (BiK-F) (1)
- Buchmann Institut für Molekulare Lebenswissenschaften (BMLS) (1)
- E-Finance Lab e.V. (1)
- Geowissenschaften / Geographie (1)
- Institut für Ökologie, Evolution und Diversität (1)
- Interdisziplinäres Zentrum für Neurowissenschaften Frankfurt (IZNF) (1)
- MPI für empirische Ästhetik (1)
- Schreibzentrum (1)
- keine Angabe Institut (1)
Natural Language Processing (NLP) for big data requires an efficient and sophisticated infrastructure to complete tasks both fast and correctly. Providing an intuitive and lightweight interaction with a framework that abstracts and simplifies complex tasks assists in reaching this goal. This bachelor thesis extends the NLP framework Docker Unified UIMA Interface (DUUI) by an API and a web-based graphical user interface to control and manage pipelines for automated analysis of large quantities of natural language. The extension aims to reduce the entry barrier into the field as well as to accelerate the creation and management of pipelines according to UIMA standards. Pipelines can be executed in the browser or using the web API directly and then monitored on a document level. The evaluation in usability and user experience indicates that the implementation benefits the framework by making its usage more user friendly, lightweight, and intuitive while also making the management of pipelines more efficient.
Graph4Med: a web application and a graph database for visualizing and analyzing medical databases
(2022)
Background: Medical databases normally contain large amounts of data in a variety of forms. Although they grant significant insights into diagnosis and treatment, implementing data exploration into current medical databases is challenging since these are often based on a relational schema and cannot be used to easily extract information for cohort analysis and visualization. As a consequence, valuable information regarding cohort distribution or patient similarity may be missed. With the rapid advancement of biomedical technologies, new forms of data from methods such as Next Generation Sequencing (NGS) or chromosome microarray (array CGH) are constantly being generated; hence it can be expected that the amount and complexity of medical data will rise and bring relational database systems to a limit.
Description: We present Graph4Med, a web application that relies on a graph database obtained by transforming a relational database. Graph4Med provides a straightforward visualization and analysis of a selected patient cohort. Our use case is a database of pediatric Acute Lymphoblastic Leukemia (ALL). Along routine patients’ health records it also contains results of latest technologies such as NGS data. We developed a suitable graph data schema to convert the relational data into a graph data structure and store it in Neo4j. We used NeoDash to build a dashboard for querying and displaying patients’ cohort analysis. This way our tool (1) quickly displays the overview of patients’ cohort information such as distributions of gender, age, mutations (fusions), diagnosis; (2) provides mutation (fusion) based similarity search and display in a maneuverable graph; (3) generates an interactive graph of any selected patient and facilitates the identification of interesting patterns among patients.
Conclusion: We demonstrate the feasibility and advantages of a graph database for storing and querying medical databases. Our dashboard allows a fast and interactive analysis and visualization of complex medical data. It is especially useful for patients similarity search based on mutations (fusions), of which vast amounts of data have been generated by NGS in recent years. It can discover relationships and patterns in patients cohorts that are normally hard to grasp. Expanding Graph4Med to more medical databases will bring novel insights into diagnostic and research.
Interacting with the environment to process sensory information, generate perceptions, and shape behavior engages neural networks in brain areas with highly varied representations, ranging from unimodal sensory cortices to higher-order association areas. Recent work suggests a much greater degree of commonality across areas, with distributed and modular networks present in both sensory and non-sensory areas during early development. However, it is currently unknown whether this initially common modular structure undergoes an equally common developmental trajectory, or whether such a modular functional organization persists in some areas—such as primary visual cortex—but not others. Here we examine the development of network organization across diverse cortical regions in ferrets of both sexes using in vivo widefield calcium imaging of spontaneous activity. We find that all regions examined, including both primary sensory cortices (visual, auditory, and somatosensory—V1, A1, and S1, respectively) and higher order association areas (prefrontal and posterior parietal cortices) exhibit a largely similar pattern of changes over an approximately 3 week developmental period spanning eye opening and the transition to predominantly externally-driven sensory activity. We find that both a modular functional organization and millimeter-scale correlated networks remain present across all cortical areas examined. These networks weakened over development in most cortical areas, but strengthened in V1. Overall, the conserved maintenance of modular organization across different cortical areas suggests a common pathway of network refinement, and suggests that a modular organization—known to encode functional representations in visual areas—may be similarly engaged in highly diverse brain areas.
Significance Different areas of the mature brain encode vastly different representations of the world. This study shows that a modular functional organization where nearby neurons participate in similar functional networks is shared across different brain areas not only during early development, but also as the brain matures where it remains a shared feature that shapes neural activity. The largely conserved trajectory of developmental changes across brain areas suggests that similar circuit mechanisms may drive this maturation. This implies that the large literature on developing cortical circuits, which is largely focused on sensory areas, may also apply more broadly, and that perturbations during development that impinge on any such shared mechanisms may produce deficits that extend across multiple brain systems.
Background: Prostate cancer is a major health concern in aging men. Paralleling an aging society, prostate cancer prevalence increases emphasizing the need for efcient diagnostic algorithms.
Methods: Retrospectively, 106 prostate tissue samples from 48 patients (mean age,
66 ± 6.6 years) were included in the study. Patients sufered from prostate cancer (n = 38) or benign prostatic hyperplasia (n = 10) and were treated with radical prostatectomy or Holmium laser enucleation of the prostate, respectively. We constructed tissue microarrays (TMAs) comprising representative malignant (n = 38) and benign (n = 68) tissue cores. TMAs were processed to histological slides, stained, digitized and assessed for the applicability of machine learning strategies and open–source tools in diagnosis of prostate cancer. We applied the software QuPath to extract features for shape, stain intensity, and texture of TMA cores for three stainings, H&E, ERG, and PIN-4. Three machine learning algorithms, neural network (NN), support vector machines (SVM), and random forest (RF), were trained and cross-validated with 100 Monte Carlo random splits into 70% training set and 30% test set. We determined AUC values for single color channels, with and without optimization of hyperparameters by exhaustive grid search. We applied recursive feature elimination to feature sets of multiple color transforms.
Results: Mean AUC was above 0.80. PIN-4 stainings yielded higher AUC than H&E and
ERG. For PIN-4 with the color transform saturation, NN, RF, and SVM revealed AUC of 0.93 ± 0.04, 0.91 ± 0.06, and 0.92 ± 0.05, respectively. Optimization of hyperparameters improved the AUC only slightly by 0.01. For H&E, feature selection resulted in no increase of AUC but to an increase of 0.02–0.06 for ERG and PIN-4.
Conclusions: Automated pipelines may be able to discriminate with high accuracy between malignant and benign tissue. We found PIN-4 staining best suited for classifcation. Further bioinformatic analysis of larger data sets would be crucial to evaluate the reliability of automated classifcation methods for clinical practice and to evaluate potential discrimination of aggressiveness of cancer to pave the way to automatic precision medicine.
Unified probabilistic deep continual learning through generative replay and open set recognition
(2022)
Modern deep neural networks are well known to be brittle in the face of unknown data instances and recognition of the latter remains a challenge. Although it is inevitable for continual-learning systems to encounter such unseen concepts, the corresponding literature appears to nonetheless focus primarily on alleviating catastrophic interference with learned representations. In this work, we introduce a probabilistic approach that connects these perspectives based on variational inference in a single deep autoencoder model. Specifically, we propose to bound the approximate posterior by fitting regions of high density on the basis of correctly classified data points. These bounds are shown to serve a dual purpose: unseen unknown out-of-distribution data can be distinguished from already trained known tasks towards robust application. Simultaneously, to retain already acquired knowledge, a generative replay process can be narrowed to strictly in-distribution samples, in order to significantly alleviate catastrophic interference.
Assessing communicative accommodation in the context of large language models : a semiotic approach
(2023)
Recently, significant strides have been made in the ability of transformer-based chatbots to hold natural conversations. However, despite a growing societal and scientific relevancy, there are few frameworks systematically deriving what it means for a chatbot conversation to be natural. The present work approaches this question through the phenomenon of communicative accommodation/interactive alignment. While there is existing research suggesting that humans adapt communicatively to technologies, the aim of this work is to explore the accommodation of AI-chatbots to an interlocutor. Its research interest is twofold: Firstly, the structural ability of the transformer-architecture to support accommodative behavior is assessed using a frame constructed in accordance with existing accommodationtheories.
This results in hypotheses to be tested empirically. Secondly, since effective accommodation produces the same outcomes, regardless of technical implementation, a behavioral experiment is proposed. Existing quantifications of accommodation are reconciled,
extended, and modified to apply them to nonhuman-interlocutors. Thus, a measurement scheme is suggested which evaluates textual data from text-only, double-blind interactions between chatbots and humans, chatbots and chatbots and humans and humans. Using the generated human-to-human convergence data as a reference, the degree of artificial accommodation can be evaluated. Accommodation as a central facet of artificial interactivity can thus be evaluated directly against its theoretical paradigm, i.e. human interaction. In case that subsequent examinations show that chatbots effectively do not accommodate, there may be a new form of algorithmic bias, emerging from the aggregate accommodation towards chatbots but not towards humans. Thus, existing, hegemonic semantics could be cemented through chatbot-learning. Meanwhile, the ability to effectively accommodate would render chatbots vastly more susceptible to misuse.
Detailed feedback on exercises helps learners become proficient but is time-consuming for educators and, thus, hardly scalable. This manuscript evaluates how well Generative Artificial Intelligence (AI) provides automated feedback on complex multimodal exercises requiring coding, statistics, and economic reasoning. Besides providing this technology through an easily accessible web application, this article evaluates the technology’s performance by comparing the quantitative feedback (i.e., points achieved) from Generative AI models with human expert feedback for 4,349 solutions to marketing analytics exercises. The results show that automated feedback produced by Generative AI (GPT-4) provides almost unbiased evaluations while correlating highly with (r = 0.94) and deviating only 6 % from human evaluations. GPT-4 performs best among seven Generative AI models, albeit at the highest cost. Comparing the models’ performance with costs shows that GPT-4, Mistral Large, Claude 3 Opus, and Gemini 1.0 Pro dominate three other Generative AI models (Claude 3 Sonnet, GPT-3.5, and Gemini 1.5 Pro). Expert assessment of the qualitative feedback (i.e., the AI’s textual response) indicates that it is mostly correct, sufficient, and appropriate for learners. A survey of marketing analytics learners shows that they highly recommend the app and its Generative AI feedback. An advantage of the app is its subject-agnosticism—it does not require any subject- or exercise-specific training. Thus, it is immediately usable for new exercises in marketing analytics and other subjects.
The human immune system is determined by the functionality of the human lymph node. With the use of high-throughput techniques in clinical diagnostics, a large number of data is currently collected. The new data on the spatiotemporal organization of cells offers new possibilities to build a mathematical model of the human lymph node - a virtual lymph node. The virtual lymph node can be applied to simulate drug responses and may be used in clinical diagnosis. Here, we review mathematical models of the human lymph node from the viewpoint of cellular processes. Starting with classical methods, such as systems of differential equations, we discuss the values of different levels of abstraction and methods in the range from artificial intelligence techniques formalism.
Highlights
• The Munich Procedure, developed for p-XRF data, standardises coefficient corrections.
• It ensures consistent, reproducible data, benefiting specialists in various industries.
• The protocol, documented as R-Skript, enhances accuracy and transparency of p-XRF data.
• Establishing a common baseline fosters discussion and improves the overall understanding of p-XRF.
Abstract
The Munich Procedure, a protocol presented as R code and initially developed on the basis of archaeometric portable X-ray fluorescence (p-XRF) data, offers adaptability and standardisation to evaluate coefficient corrections. These corrections are derived from linear regressions calculated by comparing p-XRF values with laboratory chemical analyses of the same sample set. The versatility of this procedure allows collaboration and ensures consistent data structure. Not tied to specific instrumentation, this approach helps to universally improve the accuracy of p-XRF data, benefiting specialists in a variety of industries. By providing a common baseline for performance evaluation, it enables discussion across different applications.
We introduce a novel technique that utilizes a physics-driven deep learning method to reconstruct the dense matter equation of state from neutron star observables, particularly the masses and radii. The proposed framework involves two neural networks: one to optimize the EoS using Automatic Differentiation in the unsupervised learning scheme; and a pre-trained network to solve the Tolman–Oppenheimer–Volkoff (TOV) equations. The gradient-based optimization process incorporates a Bayesian picture into the proposed framework. The reconstructed EoS is proven to be consistent with the results from conventional methods. Furthermore, the resulting tidal deformation is in agreement with the limits obtained from the gravitational wave event, GW170817.
In online video games toxic interactions are very prevalent and often
even considered an imperative part of gaming.
Most studies analyse the toxicity in video games by analysing the messages that are sent during a match, while only a few focus on other interactions. We focus specifically on the in-game events to try to identify toxic matches, by constructing a framework that takes a list of time-based events and projects them into a graph structure which we can then analyse with current methods in the field of graph representation learning.
Specifically we use a Graph Neural Network and Principal Neighbour-
hood Aggregation to analyse the graph structure to predict the toxicity of a match.
We also discuss the subjectivity behind the term toxicity and why the
process of only analysing in-game messages with current state-of-the-art NLP methods isn’t capable to infer if a match is perceived as toxic or not.
Analysis of machine learning prediction quality for automated subgroups within the MIMIC III dataset
(2023)
The motivation for this master’s thesis is to explore the potential of predictive data analytics in the field of medicine. For this, the MIMIC-III dataset offers an extensive foundation for the construction of prediction models, including Random Forest, XGBOOST, and deep learning networks. These models were implemented to forecast the mortality of 2,655 stroke patients.
The first part of the thesis involved conducting a comprehensive data analysis of the filtered MIMIC-III dataset.
Subsequently, the effectiveness and fairness of the predictive models were evaluated. Although the performance levels of the developed models did not match those reported in related research, their potential became evident. The results obtained demonstrated promising capabilities and highlighted the effectiveness of the applied methodologies. Moreover, the feature relevance within the XGBOOST model was examined to increase model explainability.
Finally, relevant subgroups were identified to perform a comparative analysis of the prediction performance across these subgroups. While this approach can be regarded as a valuable methodology, it was not possible to investigate underlying reasons for potential unfairness across clusters. Inside the test data, not enough instances remained per subgroup for further fairness or feature relevance analysis.
In conclusion, the implementation of an alternative use case with a higher patient count is recommended.
The code for this analysis is made available via a GitHub repository and includes a frontend to visualize the results.
Studying the neural basis of human dynamic visual perception requires extensive experimental data to evaluate the large swathes of functionally diverse brain neural networks driven by perceiving visual events. Here, we introduce the BOLD Moments Dataset (BMD), a repository of whole-brain fMRI responses to over 1,000 short (3s) naturalistic video clips of visual events across ten human subjects. We use the videos’ extensive metadata to show how the brain represents word- and sentence-level descriptions of visual events and identify correlates of video memorability scores extending into the parietal cortex. Furthermore, we reveal a match in hierarchical processing between cortical regions of interest and video-computable deep neural networks, and we showcase that BMD successfully captures temporal dynamics of visual events at second resolution. With its rich metadata, BMD offers new perspectives and accelerates research on the human brain basis of visual event perception.
We study threshold testing, an elementary probing model with the goal to choose a large value out of n i.i.d. random variables. An algorithm can test each variable X_i once for some threshold t_i, and the test returns binary feedback whether X_i ≥ t_i or not. Thresholds can be chosen adaptively or non-adaptively by the algorithm. Given the results for the tests of each variable, we then select the variable with highest conditional expectation. We compare the expected value obtained by the testing algorithm with expected maximum of the variables. Threshold testing is a semi-online variant of the gambler’s problem and prophet inequalities. Indeed, the optimal performance of non-adaptive algorithms for threshold testing is governed by the standard i.i.d. prophet inequality of approximately 0.745 + o(1) as n → ∞. We show how adaptive algorithms can significantly improve upon this ratio. Our adaptive testing strategy guarantees a competitive ratio of at least 0.869 - o(1). Moreover, we show that there are distributions that admit only a constant ratio c < 1, even when n → ∞. Finally, when each box can be tested multiple times (with n tests in total), we design an algorithm that achieves a ratio of 1 - o(1).
Blockchains in public administration : a RADIUS on blockchain framework for public administration
(2023)
The emergence of blockchain technology has generated a great deal of attention, as reflected in numerous scientific and journalistic articles. However, the implementation of blockchain for public administrations in Germany has encountered a setback owing to unsuccessful initiatives. Initial enthusiasm was followed by disillusionment. Nevertheless, technology continues to evolve. This paper examines whether the use of a blockchain can still optimize the processes of public administrations. Not only the failed projects are analysed, but also more current applications of the technology and their potential relevance for the administration, especially in the state of Hesse.
To answer if blockchains are promising to administrations, a Design Science Research (DSR) research approach is chosen. The DSR method is a research-based approach that aims to create new and innovative solutions to real-world problems through the development and evaluation of artefacts such as models, methods, or prototypes. For this work, the implementation of a framework to realize an Authentication, Authorization, and Accounting (AAA) system on the blockchain was identified as profitable. The framework aims to implement the aforementioned AAA tasks using a blockchain. The Remote Authentication Dial-In User Service (RADIUS) protocol has been identified as a potential protocol of the AAA system. The goal is to create a way to implement the system either entirely on a blockchain or as a hybrid system. Various blockchain technologies will be considered. Suitable for development, the framework AAA-me is named.
The development of AAA-me has shown that the desired framework for implementing RADIUS on the blockchain is possible in various degrees of implementation. Previous work mostly relied on full development. Additionally, it has been shown that AAA-me can be used to perform hybrid integration at different implementation levels. This makes AAA-me stand out from the few hybrid previous approaches. Furthermore, AAA-me was investigated in different laboratory environments. This was to determine the expected resilience against Single Point of Failure (SPOF). The results of the lab investigation indicated that a RADIUS system on top of a blockchain can provide benefits in terms of security and performance. In the lab environment, times were measured within which a series of authorization requests were processed. In addition, it was illustrated how a RADIUS system implemented using blockchain can protect itself against Man-in-the-Middle (MITM) attacks.
Finally, in collaboration with the Hessian Central Office for Data Processing (German: Hessische Zentrale für Datenverarbeitung) (HZD), another test lab demonstrated how a RADIUS system on the blockchain can integrate with the existing IT systems of the German state of Hesse. Based on these findings, this work reevaluated the applicability of blockchain technology for public administration processes.
The work has thus shown that the use of a blockchain can still be purposeful. However, it has also been shown that an implementation can bring many problems with it. The small number of blockchain developers and engineers also poses the risk of finding people to develop and maintain a system. In addition, one faces the problem of determining an architecture now that will be applied to many projects in the future. However, each project can, in turn, have an impact on the choice of architecture. Once one has solved this problem and a blockchain infrastructure is available, it can be established quickly and be more SPOF resistant, for example, for Public Key Infrastructure (PKI) systems.
AAA-me was only applied in lab and test environments. As a result, no real data ran over its own infrastructure. This allowed the necessary flexibility for development. However, system-related properties could appear in real situations that are not detectable here in this way. Furthermore, the initial stage of AAA-me’s development is still in its infancy. Many manual adjustments need to be made in order for this to integrate with an existing RADIUS system. Also, no system security effort in and of itself has been carried out in the lab environments. Thus, vulnerabilities can quickly open up on web servers due to misconfigurations and missing updates. For the above reasons, productive use should be discouraged unless major developments are carried out.
PolarCAP – A deep learning approach for first motion polarity classification of earthquake waveforms
(2022)
Highlights
• We present PolarCAP, a deep learning model that can classify the polarity of a waveform with a 98% accuracy.
• The first-motion polarity of seismograms is a useful parameter, but its manual determination can be laborious and imprecise.
• We demonstrate that in several cases the model can assign trace polar-ity more accurately than a human analyst.
Abstract
The polarity of first P-wave arrivals plays a significant role in the effective determination of focal mechanisms specially for smaller earthquakes. Manual estimation of polarities is not only time-consuming but also prone to human errors. This warrants a need for an automated algorithm for first motion polarity determination. We present a deep learning model - PolarCAP that uses an autoencoder architecture to identify first-motion polarities of earth-quake waveforms. PolarCAP is trained in a supervised fashion using more than 130,000 labelled traces from the Italian seismic dataset (INSTANCE) and is cross-validated on 22,000 traces to choose the most optimal set of hyperparameters. We obtain an accuracy of 0.98 on a completely unseen test dataset of almost 33,000 traces. Furthermore, we check the model generalizability by testing it on the datasets provided by previous works and show that our model achieves a higher recall on both positive and negative polarities.
The ubiquitin (Ub) code denotes the complex Ub architectures, including Ub chains of different length, linkage-type and linkage combinations, which enable ubiquitination to control a wide range of protein fates. Although many linkage-specific interactors have been described, how interactors are able to decode more complex architectures is not fully understood. We conducted a Ub interactor screen, in humans and yeast, using Ub chains of varying length, as well as, homotypic and heterotypic branched chains of the two most abundant linkage types – K48- and K63-linked Ub. We identified some of the first K48/K63 branch-specific Ub interactors, including histone ADP-ribosyltransferase PARP10/ARTD10, E3 ligase UBR4 and huntingtin-interacting protein HIP1. Furthermore, we revealed the importance of chain length by identifying interactors with a preference for Ub3 over Ub2 chains, including Ub-directed endoprotease DDI2, autophagy receptor CCDC50 and p97-adaptor FAF1. Crucially, we compared datasets collected using two common DUB inhibitors – Chloroacetamide and N-ethylmaleimide. This revealed inhibitor-dependent interactors, highlighting the importance of inhibitor consideration during pulldown studies. This dataset is a key resource for understanding how the Ub code is read.
Structural rearrangements play a central role in the organization and function of complex biomolecular systems. In principle, Molecular Dynamics (MD) simulations enable us to investigate these thermally activated processes with an atomic level of resolution. In practice, an exponentially large fraction of computational resources must be invested to simulate thermal fluctuations in metastable states. Path sampling methods focus the computational power on sampling the rare transitions between states. One of their outstanding limitations is to efficiently generate paths that visit significantly different regions of the conformational space. To overcome this issue, we introduce a new algorithm for MD simulations that integrates machine learning and quantum computing. First, using functional integral methods, we derive a rigorous low-resolution spatially coarse-grained representation of the system’s dynamics, based on a small set of molecular configurations explored with machine learning. Then, we use a quantum annealer to sample the transition paths of this low-resolution theory. We provide a proof-of-concept application by simulating a benchmark conformational transition with all-atom resolution on the D-Wave quantum computer. By exploiting the unique features of quantum annealing, we generate uncorrelated trajectories at every iteration, thus addressing one of the challenges of path sampling. Once larger quantum machines will be available, the interplay between quantum and classical resources may emerge as a new paradigm of high-performance scientific computing. In this work, we provide a platform to implement this integrated scheme in the field of molecular simulations.