Search Results for author:
Found 5 papers, 2 papers with code
A Sober Look at LLMs for Material Discovery: Are They Actually Good for Bayesian Optimization Over Molecules?
Bayesian optimization (BO) is an essential part of such workflows, enabling scientists to leverage prior domain knowledge into efficient exploration of a large molecular space.
ORGANA: A Robotic Assistant for Automated Chemistry Experimentation and Characterization
Despite the many benefits incurred by the integration of advanced and special-purpose lab equipment, many aspects of experimentation are still manually conducted by chemists, for example, polishing an electrode in electrochemistry experiments.
SELFIES and the future of molecular string representations
We hope that these proposals will inspire several follow-up works exploiting the full potential of molecular string representations for the future of AI in chemistry and materials science.
Geo-Spatiotemporal Features and Shape-Based Prior Knowledge for Fine-grained Imbalanced Data Classification
Fine-grained classification aims at distinguishing between items with similar global perception and patterns, but that differ by minute details.
Training without training data: Improving the generalizability of automated medical abbreviation disambiguation
Abbreviation disambiguation is important for automated clinical note processing due to the frequent use of abbreviations in clinical settings.
