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Found 33 items.
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Fuelling the Digital Chemistry Revolution with Language Models Sandmeyer Award 2022
... a series of digital assets using machine learning techniques to promote the use of data-driven - doi:10.2533/chimia.2023.484 Chimia 77 (2023) 484–488 © T. Laino et al. SCS Major awardS / SCS Fall ..." -
Machine Learning at the Atomic Scale
... and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool 972 CHIMIA 2019, 73, No. 12 ArtificiAl intelligence in SwiSS chemicAl reSeArch doi:10.2533/chimia ..." -
Reducing the Concepts of Data Science and Machine Learning to Tools for the Bench Chemist
... Machine Learning and Data Science have enjoyed a renaissance due to the availability ArtificiAl intelligence in SwiSS chemicAl reSeArch CHIMIA 2019, 73, No. 12 1001 doi:10.2533/chimia ..." -
Machine Learning with and for Molecular Dynamics Simulations
... of machine learning has become a valuable tool in many fields of chemistry in the past decades. Here, we 1024 CHIMIA 2019, 73, No. 12 ArtificiAl intelligence in SwiSS chemicAl reSeArch doi:10.2533/chimia ..." -
Genetic Algorithms for the Discovery of Homogeneous Catalysts
... structure.Alchemical gradients i.e., following the property doi:10.2533/chimia.2023.39 Chimia 77 (2023) 39–47 © S ..." -
Putting Chemical Knowledge to Work in Machine Learning for Reactivity
... Machine learning has been used to study chemical reactivity for a long time in fields large data sets for optimal performance. For comparison, DALL-E was doi:10.2533/chimia.2023.22 Chimia ..." -
Discovery of Small Molecule Drugs Targeting the Biogenesis of microRNA-155 for the Treatment of Systemic Lupus Erythematosus
... fragment-based screening by nuclear magnetic resonance (NMR) and machine learning to identify ligands : director cell biology/co-founder. doi:10.2533/chimia.2020.798 Chimia 74 (2020) 798–802 © K. Azzaoui, M ..." -
Exploring Machine Learning Tools for the Prediction of the Stability of New Togni-type Reagents
... In the context of the prediction of the (in-)stability of chemical compounds using machine 990 CHIMIA 2019, 73, No. 12 ArtificiAl intelligence in SwiSS chemicAl reSeArch doi:10.2533/chimia ..." -
The Societal and Scientific Importance of Inclusivity, Diversity, and Equity in Machine Learning for Chemistry
... introduce recent concerns and considerations of the machine learning research community that could affect , shared doi:10.2533/chimia.2023.56 Chimia 77 (2023) 56–61 © D. Probst ArtificiAl intelligence ..." -
Solving Intractable Chemical Problems by Tensor Decomposition
... and machine learning. Here, we consider the role that tensor decomposition schemes have played in expanding the doi:10.2533/chimia.2024.215 Chimia 78 (2024) 215–221 © N. Glaser, M, Reiher 216 CHIMIA 2024, 78 ..." -
The Leveraging Machine Learning for Enantioselective Catalysis: From Dream to Reality
... workflow to leverage the power of artificial intelligence (AI) and machine learning (ML) to accelerate 592 CHIMIA 2021, 75, No. 7/8 SCS LaureateS and awardS & FaLL Meeting 2021 doi:10.2533/chimia ..." -
Practical Aspects of Machine Learning for the Design-Synthesis-Purify-Assay Workflow Medicinal Chemistry and Chemical Biology Highlights
... 648 CHIMIA 2018, 72, No. 9 Columns doi:10.2533/chimia.2018.648 Chimia 72 (2018) 648–649 © Swiss ..." -
Deep Learning Invades Drug Design and Synthesis Medical Chemistry and Chemical Biology Highlights
... 70 CHIMIA 2018, 72, No. 1/2 Columns doi:10.2533/chimia.2018.70 Chimia 72 (2018) 70–71 © Swiss ..." -
How AI for Synthesis Can Help Tackle Challenges in Molecular Discovery Medicinal Chemistry and Chemical Biology Highlights
... doi:10.2533/chimia.2021.677 Chimia 75 (2021) 677–678 © Swiss Chemical Society How AI for Synthesis ..." -
Bayesian Optimization for Chemical Reactions
... be transformed into machine-readable formats which can be learned by machine learning (ML) models. We present of doi:10.2533/chimia.2023.31 Chimia 77 (2023) 31–38 © J. Guo, B. Ranković , P. Schwaller* 32 CHIMIA ..." -
Pharmacoepidemiology and Big Data Analytics: Challenges and Opportunities when Moving towards Precision Medicine
... interest in the application of natural language processing and machine learning, including the development 1012 CHIMIA 2019, 73, No. 12 ArtificiAl intelligence in SwiSS chemicAl reSeArch doi:10.2533/chimia ..." -
Generating Bioactive Natural Product-inspired Molecules with Machine Intelligence
... of machine learning models for automated molecule generation. The overarching goal of this conceptual and costly total syntheses (economical sustainability), and an often doi:10.2533/chimia.2022.396 Chimia 76 ..." -
Computational Vibrational Spectroscopy
... across a low barrier.[26] doi:10.2533/chimia.2022.589 Chimia 76 (2022) 589–593 © M. Meuwly 590 CHIMIA ..." -
Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity
... Machine-learning in quantum chemistry is currently booming, with reported applications spanning 232 CHIMIA 2020, 74, No. 4 Laureates: Junior Prizes of the sCs faLL Meeting 2019 doi:10.2533/chimia ..." -
Chemical-Biology-derived in vivo Sensors: Past, Present, and Future
... ChemiCal Biology of memBranes and signaling CHIMIA 2021, 75, No. 12 1017 doi:10.2533/chimia ..." -
Improving Enzyme Fitness with Machine Learning
... The combinatorial composition of proteins has triggered the application of machine learning doi:10.2533/chimia.2023.116 Chimia 77 (2023) 116–121 © D. Patsch, R. Buller NCCR Catalysis CHIMIA ..." -
Excelzyme: A Swiss University-Industry Collaboration for Accelerated Biocatalyst Development
... . Leveraging automation and advanced computational techniques, including machine learning, efficient if relying on op- timized enzymes - fall short of meeting expected key performance doi:10.2533/chimia ..." -
Quantum Chemistry Meets Machine Learning
... ArtificiAl intelligence in SwiSS chemicAl reSeArch CHIMIA 2019, 73, No. 12 983 doi:10.2533/chimia ..." -
Understanding the Dynamics of Supramolecular Polymers Polymer and Colloid Highlights
... 734 CHIMIA 2020, 74, No. 9 Columns doi:10.2533/chimia.2020.734 Chimia 74 (2020) 734 © Swiss ..." -
Glycoinformatics: Data Mining-based Approaches
... 10 CHIMIA 2011, 65, No. 1/2 Glycochemistry today doi:10.2533/chimia.2011.10 Chimia 65 (2011) 10 ..." -
Operator Quantum Machine Learning: Navigating the Chemical Space of Response Properties
... quantum machine learning (QML) based models which can be applied throughout CCS. Here, we briefly explain 1028 CHIMIA 2019, 73, No. 12 ArtificiAl intelligence in SwiSS chemicAl reSeArch doi:10.2533/chimia ..." -
From Theory to Bench Experiment by Computer-assisted Drug Design
... focus is on machine-learning applications aiming at hit and lead structure identification by virtual 120 CHIMIA 2012, 66, No. 3 New Professors iN switzerlaNd doi:10.2533/chimia.2012.120 Chimia 66 ..." -
Many Molecular Properties from One Kernel in Chemical Space
... We introduce property-independent kernels for machine learning models of arbitrarily many 182 CHIMIA 2015, 69, No. 4 Laureates: Junior Prizes, sCs FaLL Meeting 2014 doi:10.2533/chimia ..." -
Coping with Polypharmacology by Computational Medicinal Chemistry
... 648 CHIMIA 2014, 68, Nr. 9 Computational Chemistry in switzerland doi:10.2533/chimia.2014.648 ..." -
Adaptive Peptide Design
... molecular design cycle contains structure–activity relationship modeling by machine-learning methods PePtide Science in Switzerland CHIMIA 2013, 67, Nr. 12 859 doi:10.2533/chimia.2013.859 Chimia 67 ..." -
Augmenting Chemical Space with DNA-encoded Library Technology and Machine Learning Medicinal Chemistry and Chemical Biology Highlights
... Columns CHIMIA 2021, 75, No. 1/2 105 doi:10.2533/chimia.2021.105 Chimia 75 (2021) 105–107 © Swiss ..." -
A New World for Chemical Synthesis?
... :10.2533/chimia.2019.792 Chimia 73 (2019) 792–802 © Swiss Chemical Society *Correspondence: Prof. Steven ..." -
How to Accelerate R&D and Optimize Experiment Planning with Machine Learning and Data Science
... to the linear economy[4] that we doi:10.2533/chimia.2023.7 Chimia 77 (2023) 7–16 © D. Pacheco Gutierrez, L. M ..."
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