11 citations · 21 across the 5 of their papers we have counts for
5 papers
Crystalline Material Discovery in the Era of Artificial Intelligence
Zhenzhong Wang, Haowei Hua, Wanyu Lin +2
Crystalline materials, with symmetrical and periodic structures, exhibit a wide spectrum of properties and have been widely used in numerous applications across electronics, energy…
Explainable Molecular Property Prediction: Aligning Chemical Concepts with Predictions via Language Models
Zhenzhong Wang, Zehui Lin, Wanyu Lin +3
Providing explainable molecular property predictions is critical for many scientific domains, such as drug discovery and material science. Though transformer-based language models…
Accelerating 3D Molecule Generation via Jointly Geometric Optimal Transport
Haokai Hong, Wanyu Lin, Kay Chen Tan
This paper proposes a new 3D molecule generation framework, called GOAT, for fast and effective 3D molecule generation based on the flow-matching optimal transport objective. Speci…
Multi-View Subgraph Neural Networks: Self-Supervised Learning with Scarce Labeled Data
Zhenzhong Wang, Qingyuan Zeng, Wanyu Lin +2
While graph neural networks (GNNs) have become the de-facto standard for graph-based node classification, they impose a strong assumption on the availability of sufficient labeled…
Distributional Priors Guided Diffusion for Generating 3D Molecules in Low Data Regimes
Haokai Hong, Wanyu Lin, Ming Yang +1
Can we train a 3D molecule generator using data from dense regions to generate samples in sparse regions? This challenge can be framed as an out-of-distribution (OOD) generation pr…