AIMC Topic: Chemistry

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[Nobel Prize in chemistry 2024: David Baker, Demis Hassabis et John M. Jumper. The revolution of artificial intelligence in structural biology].

Medecine sciences : M/S Apr 28, 2025
The 2024 Nobel Prize in chemistry has been awarded to Demis Hassabis and John M. Jumper (Google DeepMind) for the development of artificial intelligence-guided protein structure prediction and to David Baker (University of Washington, Seattle, USA) f...
Proteins History, 21st Century Artificial Intelligence Computational Biology Chemistry Nobel Prize Protein Conformation History, 20th Century Humans
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Neural Network Potential Energy Surfaces for Small Molecules and Reactions.

Chemical reviews Oct 6, 2020
We review progress in neural network (NN)-based methods for the construction of interatomic potentials from discrete samples (such as ab initio energies) for applications in classical and quantum dynamics including reaction dynamics and computational...
Quantum Theory Chemistry Neural Networks, Computer Algorithms
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A Machine Learning-Based QSAR Model for Benzimidazole Derivatives as Corrosion Inhibitors by Incorporating Comprehensive Feature Selection.

Interdisciplinary sciences, computational life sciences Sep 4, 2019
BACKGROUND: Computational prediction of inhibition efficiency (IE) for inhibitor molecules is a crucial supplementary way to design novel molecules that can efficiently inhibit corrosion onto metallic surfaces.
Conservation of Natural Resources Quantitative Structure-Activity Relationship Hydrazines Linear Models Chemistry Corrosion Static Electricity Benzimidazoles Computational Biology Support Vector Machine Cluster Analysis Predictive Value of Tests Metals Imaging, Three-Dimensional Machine Learning Algorithms
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A Survey of Multi-task Learning Methods in Chemoinformatics.

Molecular informatics Nov 28, 2018
Despite the increasing volume of available data, the proportion of experimentally measured data remains small compared to the virtual chemical space of possible chemical structures. Therefore, there is a strong interest in simultaneously predicting d...
Machine Learning Informatics Databases, Chemical Chemistry
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Is Machine Translation a Reliable Tool for Reading German Scientific Databases and Research Articles?

Journal of chemical information and modeling Oct 25, 2018
A significant number of published databases and research papers exist in foreign languages and remain untranslated to date. Important sources of primary scientific information in German are Beilstein Handbuch der Organischen Chemie, Gmelin Handbuch d...
Research Language Publishing Thermodynamics Artificial Intelligence Databases, Factual Reading Humans Physics Translating Chemistry
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For chemists, the AI revolution has yet to happen.

Nature May 1, 2023
Artificial Intelligence Chemistry Techniques, Synthetic Chemistry
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An attention-based BiLSTM-CRF approach to document-level chemical named entity recognition.

Bioinformatics (Oxford, England) Apr 15, 2018
MOTIVATION: In biomedical research, chemical is an important class of entities, and chemical named entity recognition (NER) is an important task in the field of biomedical information extraction. However, most popular chemical NER methods are based o...
Chemistry Data Mining Neural Networks, Computer Terminology as Topic Biomedical Research
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["Chemistry of Concepts”and “Historical Sense”. On Philosophical Concept Formation].

Berichte zur Wissenschaftsgeschichte Jun 1, 2015
"Chemistry of Concepts" and "Historical Sense". On Philosophical Concept Formation. The question concerning concepts and their relations to objects and words has had a long and controversial history. Recently, it is challenged by an anew turn towards...
Form Perception Philosophy Physiology Chemistry Germany Humans Semantics Concept Formation History, 19th Century Biological Ontologies History, 20th Century
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