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Transformers enable...
Transformers enable accurate prediction of acute and chronic chemical toxicity in aquatic organisms
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- Gustavsson, Mikael, 1983 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för matematiska vetenskaper,Institutionen för nationalekonomi med statistik, Enheten för miljöekonomi,Department of Mathematical Sciences,Department of Economics, Environmental Economics Unit,University of Gothenburg
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- Käll, Styrbjörn, 1998 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för matematiska vetenskaper,Department of Mathematical Sciences,Chalmers tekniska högskola,Chalmers University of Technology,University of Gothenburg
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- Svedberg, Patrik (author)
- Gothenburg University,Göteborgs universitet,Institutionen för biologi och miljövetenskap,Department of Biological and Environmental Sciences,University of Gothenburg
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- Inda Díaz, Juan Salvador, 1984 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för matematiska vetenskaper,Department of Mathematical Sciences,Chalmers tekniska högskola,Chalmers University of Technology,University of Gothenburg
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- Molander, Sverker, 1957 (author)
- Gothenburg University,Göteborgs universitet,FRAM Centrum för framtidens kemiska riskanalyser och styrning,FRAM Centre for Future Chemical Risk Assessment and Management Strategies,Chalmers tekniska högskola,Chalmers University of Technology
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- Coria, Jessica, 1979 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för nationalekonomi med statistik, Enheten för miljöekonomi,FRAM Centrum för framtidens kemiska riskanalyser och styrning,Department of Economics, Environmental Economics Unit,FRAM Centre for Future Chemical Risk Assessment and Management Strategies,University of Gothenburg
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- Backhaus, Thomas, 1967 (author)
- Gothenburg University,Göteborgs universitet,FRAM Centrum för framtidens kemiska riskanalyser och styrning,Institutionen för biologi och miljövetenskap,FRAM Centre for Future Chemical Risk Assessment and Management Strategies,Department of Biological and Environmental Sciences,University of Gothenburg
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- Kristiansson, Erik, 1978 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för matematiska vetenskaper,Department of Mathematical Sciences,University of Gothenburg,Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- 2024
- 2024
- English.
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In: Sciences Advances. - 2375-2548. ; 10:10
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Abstract
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- Environmental hazard assessments are reliant on toxicity data that cover multiple organism groups. Generating experimental toxicity data is, however, resource-intensive and time-consuming. Computational methods are fast and cost-efficient alternatives, but the low accuracy and narrow applicability domains have made their adaptation slow. Here, we present a AI-based model for predicting chemical toxicity. The model uses transformers to capture toxicity-specific features directly from the chemical structures and deep neural networks to predict effect concentrations. The model showed high predictive performance for all tested organism groups—algae, aquatic invertebrates and fish—and has, in comparison to commonly used QSAR methods, a larger applicability domain and a considerably lower error. When the model was trained on data with multiple effect concentrations (EC50/EC10), the performance was further improved. We conclude that deep learning and transformers have the potential to markedly advance computational prediction of chemical toxicity.
Subject headings
- NATURVETENSKAP -- Data- och informationsvetenskap (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences (hsv//eng)
- SAMHÄLLSVETENSKAP -- Ekonomi och näringsliv -- Nationalekonomi (hsv//swe)
- SOCIAL SCIENCES -- Economics and Business -- Economics (hsv//eng)
- MEDICIN OCH HÄLSOVETENSKAP -- Medicinska och farmaceutiska grundvetenskaper -- Farmakologi och toxikologi (hsv//swe)
- MEDICAL AND HEALTH SCIENCES -- Basic Medicine -- Pharmacology and Toxicology (hsv//eng)
- NATURVETENSKAP -- Geovetenskap och miljövetenskap -- Miljövetenskap (hsv//swe)
- NATURAL SCIENCES -- Earth and Related Environmental Sciences -- Environmental Sciences (hsv//eng)
Keyword
- AI-based transformers model Prediction of chemical toxicity Chemical regulation
Publication and Content Type
- ref (subject category)
- art (subject category)
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- By the author/editor
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Gustavsson, Mika ...
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Käll, Styrbjörn, ...
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Svedberg, Patrik
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Inda Díaz, Juan ...
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Molander, Sverke ...
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Coria, Jessica, ...
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show more...
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Backhaus, Thomas ...
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Kristiansson, Er ...
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- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Computer and Inf ...
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- SOCIAL SCIENCES
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SOCIAL SCIENCES
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and Economics and Bu ...
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and Economics
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- MEDICAL AND HEALTH SCIENCES
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MEDICAL AND HEAL ...
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and Basic Medicine
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and Pharmacology and ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Earth and Relate ...
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and Environmental Sc ...
- Articles in the publication
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Sciences Advance ...
- By the university
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University of Gothenburg
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Chalmers University of Technology