2 citations · 2 across the 2 of their papers we have counts for
5 papers
Domain-Adapted Molecular Language Models for Efficient Search of Make-on-Demand Libraries
Henrik Wille, Luis-Finley Schütz, Felix Strieth-Kalthoff
Pretrained molecular language models are increasingly used as molecular encoders for learning structure-property relationships. However, their practical suitability for molecular d…
Target-Aware Bandit Allocation for Scalable Surrogate Optimization in Chemical Space
Mohammad Haddadnia, Yuvan Chali, Abhilash Jayaraj +4
Identifying high-utility candidates from massive discrete spaces under expensive evaluations is a recurring challenge across the sciences, with structure-based drug discovery as a…
Bayesian Optimization for General Reaction Conditions
Stefan P. Schmid, Ella Miray Rajaonson, Cher Tian Ser +6
General chemical reaction conditions that achieve consistently high performance across multiple substrates are important for practical applications such as library synthesis and hi…
BoTier: Multi-Objective Bayesian Optimization with Tiered Composite Objectives
Mohammad Haddadnia, Leonie Grashoff, Felix Strieth-Kalthoff
Scientific optimization problems are usually concerned with balancing multiple competing objectives, which come as preferences over both the outcomes of an experiment (e.g. maximiz…
Spiers Memorial Lecture: How to do impactful research in artificial intelligence for chemistry and materials science
Austin Cheng, Cher Tian Ser, Marta Skreta +8
Machine learning has been pervasively touching many fields of science. Chemistry and materials science are no exception. While machine learning has been making a great impact, it i…