25 citations · 25 across the 6 of their papers we have counts for
4 papers · 1 filter
MolEvolve: LLM-Guided Evolutionary Search for Interpretable Molecular Optimization
Xiangsen Chen, Ruilong Wu, Yanyan Lan +2
Despite deep learning's success in chemistry, its impact is hindered by a lack of interpretability and an inability to resolve activity cliffs, where minor structural nuances trigg…
Regretful Decisions under Label Noise
Sujay Nagaraj, Yang Liu, Flavio P. Calmon +1
Machine learning models are routinely used to support decisions that affect individuals -- be it to screen a patient for a serious illness or to gauge their response to treatment.…
A Universal Framework for Accurate and Efficient Geometric Deep Learning of Molecular Systems
Shuo Zhang, Yang Liu, Lei Xie
Molecular sciences address a wide range of problems involving molecules of different types and sizes and their complexes. Recently, geometric deep learning, especially Graph Neural…
DMLR: Data-centric Machine Learning Research -- Past, Present and Future
Luis Oala, Manil Maskey, Lilith Bat-Leah +35
Drawing from discussions at the inaugural DMLR workshop at ICML 2023 and meetings prior, in this report we outline the relevance of community engagement and infrastructure developm…