A5022756810- Computational Drug Discovery Methods
- Microtubule and mitosis dynamics
- Protein Structure and Dynamics
- Chemical Synthesis and Analysis
- Machine Learning in Materials Science
- Methane Hydrates and Related Phenomena
- Field-Flow Fractionation Techniques
- Molecular Spectroscopy and Structure
- Innovative Microfluidic and Catalytic Techniques Innovation
- Bacteriophages and microbial interactions
- Hydrocarbon exploration and reservoir analysis
- Analytical Chemistry and Chromatography
- Enzyme Structure and Function
- Biomedical Text Mining and Ontologies
- Advanced Chemical Physics Studies
- Adsorption, diffusion, and thermodynamic properties of materials
- Spectroscopy and Laser Applications
- Various Chemistry Research Topics
University of Toronto
2023-2024
Vector Institute
2024
University of Virginia
2019
Group SELFIES is a molecular string representation that incorporates tokens which represent substructures while maintaining robustness, improves the performance of generative models.
Structure determination is necessary to identify unknown organic molecules, such as those in natural products, forensic samples, the interstellar medium, and laboratory syntheses. Rotational spectroscopy enables structure by providing accurate 3D information about small molecules via their moments of inertia. Using these moments, Kraitchman analysis determines isotopic substitution coordinates, which are unsigned |x|, |y|, |z| coordinates all atoms with abundance, including carbon, nitrogen,...
Machine learning has been pervasively touching many fields of science. Chemistry and materials science are no exception. While machine making a great impact, it is still not reaching its full potential or maturity. In this perspective, we first outline current applications across diversity problems in chemistry. Then, discuss how researchers view approach the field. Finally, provide our considerations for maximizing impact when researching
Structure determination is necessary to identify unknown organic molecules, such as those in natural products, forensic samples, the interstellar medium, and laboratory syntheses. Rotational spectroscopy enables structure by providing accurate 3D information about small molecules via their moments of inertia. Using these moments, Kraitchman analysis determines isotopic substitution coordinates, which are unsigned $|x|,|y|,|z|$ coordinates all atoms with abundance, including carbon, nitrogen,...