Kjell Jorner
- Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
2022/09/26 by AkshatKumar Nigam, Robert Pollice, Nigam, AkshatKumar +12 · 4 citations
Computer Science · Engineering · Materials Science · #Computational Drug Discovery Methods #Computational Engineering #FOS: Computer and information sciences #Finance #Machine Learning in Materials Science #Process Optimization and Integration #and Science (cs.CE)
- Computational tools for the prediction of site- and regioselectivity of organic reactions
2025/01/01 by Lukas M. Sigmund, Michele Assante, Magnus J. Johansson +3 · 3 voices · 2 citations
Computer Science · Materials Science · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Chemical Synthesis and Analysis
- Inverse Design of Singlet‐Fission Materials with Uncertainty‐Controlled Genetic Optimization
2024/09/25 by Luca Schaufelberger, J. Terence Blaskovits, Rubén Laplaza +2 · 1 voice · 1 citation
Engineering · Materials Science · #Perovskite Materials and Applications #Machine Learning in Materials Science #Quantum Dots Synthesis And Properties
- Stereochemistry-aware string-based molecular generation
2024/12/12 by Gary Tom, Edwin Yu, Naruki Yoshikawa +2 · 1 voice · 1 citation
Chemistry · Biochemistry, Genetics and Molecular Biology · #Various Chemistry Research Topics #Chemical Synthesis and Analysis #Analytical Chemistry and Chromatography
- Stereochemistry-aware string-based molecular generation
2025/10/14 by Gary Tom, Edwin Yu, Naruki Yoshikawa +2 · 1 voice · 1 citation
Chemistry · Biochemistry, Genetics and Molecular Biology · #Various Chemistry Research Topics #Chemical Synthesis and Analysis #Supramolecular Chemistry and Complexes