Papers on Jannik P. Rothhttps://jannik-roth.github.io/papers/Recent content in Papers on Jannik P. RothHugo -- 0.147.2enFri, 12 Dec 2025 00:00:00 +0000Unraveling learning characteristics of transformer models for molecular designhttps://jannik-roth.github.io/papers/2025_learning_characteristics/Fri, 12 Dec 2025 00:00:00 +0000https://jannik-roth.github.io/papers/2025_learning_characteristics/The learning characteristics of transformer based models for generative compound designs are studied using control calculations and careful manipulation of datasets. Published in Patterns, 2025Protocol to calculate and compare exact Shapley values for different kernels in support vector machine models using binary featureshttps://jannik-roth.github.io/papers/2024_star/Fri, 20 Dec 2024 00:00:00 +0000https://jannik-roth.github.io/papers/2024_star/A protocol to calculate and compare exact Shapley values for support vector machine models with commonly used kernels and binary input features is developed. Published in STAR Protocols, 2024Machine learning models with distinct Shapley value explanations decouple feature attribution and interpretation for chemical compound predictionshttps://jannik-roth.github.io/papers/2024_exact_shapley/Wed, 21 Aug 2024 00:00:00 +0000https://jannik-roth.github.io/papers/2024_exact_shapley/A method for the exact calculation of Shapley Values for Support Vector Machines is introduced and tested for compound prediction tasks. Published in Cell Reports Physical Science, 2024Relationship between prediction accuracy and uncertainty in compound potency prediction using deep neural networks and control modelshttps://jannik-roth.github.io/papers/2024_uq/Tue, 19 Mar 2024 00:00:00 +0000https://jannik-roth.github.io/papers/2024_uq/The prediction accuracy and uncertainty qunatification of deep neural networks and other control methods is compared using compound potency prediction tasks. Published in Scientific Reports, 2024Chemical Reactivity of Supported ZnO Clusters: Undercoordinated Zinc and Oxygen Atoms as Active Siteshttps://jannik-roth.github.io/papers/2020_zno/Wed, 28 Oct 2020 00:00:00 +0000https://jannik-roth.github.io/papers/2020_zno/The growth of ZnO clusters supported by ZnO-bilayers on Ag(111) and the interaction of these oxide nanostructures with water have been studied by a multi-technique approach combining temperature-dependent infrared reflection absorption spectroscopy (IRRAS), grazing-emission X-ray photoelectron spectroscopy, and density functional theory calculations. Published in ChemPhysChem, 2020Influence of Strain on Acid–Basic Properties of Oxide Surfaceshttps://jannik-roth.github.io/papers/2020_strain/Wed, 12 Aug 2020 00:00:00 +0000https://jannik-roth.github.io/papers/2020_strain/This paper studies the influence of strain on the acid-base properties of oxide surfaces using density functional theory. Published in The Journal of Physical Chemistry C, 2020Precursor chemistry of h-BN: adsorption, desorption, and decomposition of borazine on Pt(110)https://jannik-roth.github.io/papers/2020_borazine/Mon, 04 May 2020 00:00:00 +0000https://jannik-roth.github.io/papers/2020_borazine/This paper studies the adsorption, desorption and fragmentation of borazine on Pt(110) by temperature-programmed desorption, ultraviolet photoemission spectroscopy, workfunction measurements and density functional theory. Published in Physical Chemistry Chemical Physics, 2020