7 citations · 13 across the 7 of their papers we have counts for
3 papers · 1 filter
Can LLMs Reliably Annotate Bioassay Metadata to Improve Data Readiness?
Laura van Weesep, Riccardo Tedoldi, Jens Sjölund +6
The emergence of foundation models for molecular property prediction requires a high degree of AI data readiness, including reliable metadata annotation. However, both public repos…
Ensemble-Conditioned Molecular Design
Ross Irwin, Alessandro Tibo, Jon Paul Janet +1
Molecular design is typically approached as a problem of finding molecules which can adopt a single bioactive conformation. In reality, molecules occupy a distribution over conform…
Uncertainty-aware reinforcement learning for chemical language models
Borja Medina, Jon Paul Janet
Reinforcement Learning (RL) has become a powerful paradigm for de novo molecular design, enabling Chemical Language Models (CLMs) to navigate and explore the chemical space while o…