6 papers
SciDER: Scientific Data-centric End-to-end Researcher
Ke Lin, Owais Aijaz, Yilin Lu +3
While large language models accelerate scientific discovery, existing agents face severe limitations in adaptability, domain generalization, and multimodal scalability, often strug…
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…
Information Templates: A New Paradigm for Intelligent Active Feature Acquisition
Hung-Tien Huang, Dzung Dinh, Junier B. Oliva
Active feature acquisition (AFA) is an instance-adaptive paradigm in which, at inference time, a policy sequentially chooses which features to acquire (at a cost) before predicting…
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…