Article-Journal

BoTier: Multi-Objective Bayesian Optimization with Tiered Objective Structures
Scientific optimization problems are usually concerned with balancing multiple competing objectives that express preferences over both …
DOI GitHub arXiv
How to do impactful research in artificial intelligence for chemistry and materials science
Machine learning has been pervasively touching many fields of science. Chemistry and materials science are no exception. While machine …
DOI
Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters
Contemporary materials discovery requires intricate sequences of synthesis, formulation and characterization that often span multiple …
DOI ChemRxiv Highlight (Science News) Highlight (Nature Briefing) Highlight (Acceleration Consortium) Highlight (Chemistry World) Highlight (phys.org)
ChemOS 2.0: an orchestration architecture for chemical self-driving laboratories
Self-driving laboratories (SDLs), which combine automated experimental hardware with computational experiment planning, have emerged as …
DOI ChemRxiv
Artificial Intelligence for Retrosynthetic Planning Needs Both Data and Expert Knowledge
Rapid advancements in artificial intelligence (AI) have enabled breakthroughs across many scientific disciplines. In organic chemistry, …
DOI Highlight (Derek Lowe, "In the Pipeline")
Chemspyd: An Open-Source Python Interface for Chemspeed Robotic Chemistry and Materials Platforms
We introduce Chemspyd, a lightweight, open-source Python package for operating the popular laboratory robotic platforms from Chemspeed …
DOI ChemRxiv
Energy transfer photocatalysis: exciting modes of reactivity
Excited (triplet) states offer a myriad of attractive synthetic pathways, including cycloadditions, selective homolytic bond cleavages …
DOI
SELFIES and the future of molecular string representations
Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in …
DOI
Surface modification with a fluorinated N-heterocyclic carbene on Au: effect on contact resistance in organic field-effect transistors
Providing strong carbon-metal (C–M) bonds, N-heterocyclic carbenes (NHCs) recently were introduced as surface modifiers for various …
DOI
Machine Learning for Chemical Reactivity: The Importance of Failed Experiments
Assessing the outcomes of chemical reactions in a quantitative fashion has been a cornerstone across all synthetic disciplines. …
DOI Highlight (Nat. Chem.) Highlight (Angew. Chem.) Highlight (Chemistry World) Highlight (Chemistry Views)