37 citations · 92 across the 10 of their papers we have counts for
3 papers · 1 filter
Re-evaluating Retrosynthesis Algorithms with Syntheseus
Krzysztof Maziarz, Austin Tripp, Guoqing Liu +5
Automated Synthesis Planning has recently re-emerged as a research area at the intersection of chemistry and machine learning. Despite the appearance of steady progress, we argue t…
Context-enriched molecule representations improve few-shot drug discovery
Johannes Schimunek, Philipp Seidl, Lukas Friedrich +4
A central task in computational drug discovery is to construct models from known active molecules to find further promising molecules for subsequent screening. However, typically o…
Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
Philipp Seidl, Andreu Vall, Sepp Hochreiter +1
Activity and property prediction models are the central workhorses in drug discovery and materials sciences, but currently they have to be trained or fine-tuned for new tasks. With…