Publications by authors named "Alston Lo"
Article Synopsis
- Structure determination is crucial for identifying unknown organic molecules found in various contexts, and rotational spectroscopy provides essential 3D information through moments of inertia.
- Kraitchman analysis helps in finding isotopic substitution coordinates of atoms, but the lack of signed coordinates complicates accurate structure identification.
- The new generative diffusion model called Kreed can accurately predict a molecule's full 3D structure from limited data, achieving high accuracy in structure predictions, especially with complete substitution coordinates.
String-based molecular representations play a crucial role in cheminformatics applications, and with the growing success of deep learning in chemistry, have been readily adopted into machine learning pipelines. However, traditional string-based representations such as SMILES are often prone to syntactic and semantic errors when produced by generative models. To address these problems, a novel representation, SELF-referencing embedded strings (SELFIES), was proposed that is inherently 100% robust, alongside an accompanying open-source implementation called selfies.
View Article and Find Full Text PDFArtificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include the prediction of properties, the discovery of new reaction pathways, or the design of new molecules. The machine needs to read and write fluently in a chemical language for each of these tasks.
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