270 citations · 714 across the 16 of their papers we have counts for
17 papers
GP-MoLFormer-Sim: Test Time Molecular Optimization through Contextual Similarity Guidance
Jiri Navratil, Jarret Ross, Payel Das +4
The ability to design molecules while preserving similarity to a target molecule and/or property is crucial for various applications in drug discovery, chemical design, and biology…
GP-MoLFormer: A Foundation Model For Molecular Generation
Jerret Ross, Brian Belgodere, Samuel C. Hoffman +4
Transformer-based models trained on large and general purpose datasets consisting of molecular strings have recently emerged as a powerful tool for successfully modeling various st…
Function Composition in Trustworthy Machine Learning: Implementation Choices, Insights, and Questions
Manish Nagireddy, Moninder Singh, Samuel C. Hoffman +3
Ensuring trustworthiness in machine learning (ML) models is a multi-dimensional task. In addition to the traditional notion of predictive performance, other notions such as privacy…
Navigating Ensemble Configurations for Algorithmic Fairness
Michael Feffer, Martin Hirzel, Samuel C. Hoffman +3
Bias mitigators can improve algorithmic fairness in machine learning models, but their effect on fairness is often not stable across data splits. A popular approach to train more s…
Attribute Graphs Underlying Molecular Generative Models: Path to Learning with Limited Data
Samuel C. Hoffman, Payel Das, Karthikeyan Shanmugam +2
Training generative models that capture rich semantics of the data and interpreting the latent representations encoded by such models are very important problems in un-/self-superv…
Accelerating Material Design with the Generative Toolkit for Scientific Discovery
Matteo Manica, Jannis Born, Joris Cadow +21
With the growing availability of data within various scientific domains, generative models hold enormous potential to accelerate scientific discovery. They harness powerful represe…