Hanchen Wang

Namkyeong Lee, Yunhak Oh, Heewoong Noh et al.

Molecular Relational Learning (MRL) is a rapidly growing field that focuses on understanding the interaction dynamics between molecules, which is crucial for applications ranging from catalyst engineering to drug discovery. Despite recent progress, earlier MRL approaches are limited to using only the 2D topological structure of molecules, as obtaining the 3D interaction geometry remains prohibitively expensive. This paper introduces a novel 3D geometric pre-training strategy for MRL (3DMRL) that incorporates a 3D virtual interaction environment, overcoming the limitations of costly traditional quantum mechanical calculation methods. With the constructed 3D virtual interaction environment, 3DMRL trains 2D MRL model to learn the global and local 3D geometric information of molecular interaction. Extensive experiments on various tasks using real-world datasets, including out-of-distribution and extrapolation scenarios, demonstrate the effectiveness of 3DMRL, showing up to a 24.93% improvement in performance across 40 tasks. Our code is publicly available at https://github.com/Namkyeong/3DMRL.

Weiyang Liu, Zhen Liu, Hanchen Wang et al.

In this paper, we consider the problem of iterative machine teaching, where a teacher provides examples sequentially based on the current iterative learner. In contrast to previous methods that have to scan over the entire pool and select teaching examples from it in each iteration, we propose a label synthesis teaching framework where the teacher randomly selects input teaching examples (e.g., images) and then synthesizes suitable outputs (e.g., labels) for them. We show that this framework can avoid costly example selection while still provably achieving exponential teachability. We propose multiple novel teaching algorithms in this framework. Finally, we empirically demonstrate the value of our framework.

Hanchen Wang, Nina Grgic-Hlaca, Preethi Lahoti et al.

The notion of individual fairness requires that similar people receive similar treatment. However, this is hard to achieve in practice since it is difficult to specify the appropriate similarity metric. In this work, we attempt to learn such similarity metric from human annotated data. We gather a new dataset of human judgments on a criminal recidivism prediction (COMPAS) task. By assuming the human supervision obeys the principle of individual fairness, we leverage prior work on metric learning, evaluate the performance of several metric learning methods on our dataset, and show that the learned metrics outperform the Euclidean and Precision metric under various criteria. We do not provide a way to directly learn a similarity metric satisfying the individual fairness, but to provide an empirical study on how to derive the similarity metric from human supervisors, then future work can use this as a tool to understand human supervision.