4 papers · 1 filter
Reliable OOD Virtual Screening with Extrapolatory Pseudo-Label Matching
Yunni Qu, Bhargav Vaduri, Karthikeya Jatoth +6
Machine learning (ML) models are increasingly deployed for virtual screening in drug discovery, where the goal is to identify novel, chemically diverse scaffolds while minimizing e…
Task Expansion and Cross Refinement for Open-World Conditional Modeling
Shreyas Bhat Brahmavar, Qiyang Liu, Yang Li +1
Open-world conditional modeling (OCM), requires a single model to answer arbitrary conditional queries across heterogeneous datasets, where observed variables and targets vary and…
Towards Universal Neural Likelihood Inference
Shreyas Bhat Brahmavar, Yang Li, Qiyang Liu +2
We introduce universal neural likelihood inference (UNLI): enabling a single model to provide data-grounded, conditional likelihood predictions for arbitrary targets given any coll…
Dynamic Information Sub-Selection for Decision Support
Hung-Tien Huang, Maxwell Lennon, Shreyas Bhat Brahmavar +2
We introduce Dynamic Information Sub-Selection (DISS), a novel framework of AI assistance designed to enhance the performance of black-box decision-makers by tailoring their inform…