7 accepted papers
Gaussian Probability Path based Generative Models (GPPGMs) generate data by reversing a stochastic process that progressively corrupts samples with Gaussian noise. Despite state-of-the-art results in 3D molecular generation, their deployment is hindered by the high cost of long generative trajectori…
Diffusion models typically operate in fixed-dimensional metric spaces, whereas geometric molecular data vary in dimensionality because molecules differ in size (number of atoms). A common adaptation in diffusion models for geometric molecular generation is to use architectures that handle variable-s…
In recent years, neural operators have emerged as a prominent approach for learning mappings between function spaces, such as the solution operators of parametric PDEs. A notable example is the Fourier Neural Operator (FNO), which models the integral kernel as a convolution operator and uses the Con…
3D Geometric Graph Neural Networks (GNNs) have emerged as transformative tools for modeling molecular data. Despite their predictive power, these models often suffer from limited interpretability, raising concerns for scientific applications that require reliable and transparent insights. While exis…
Recent success of large language models (LLMs) in diverse domains showcases their potential to revolutionize scientific fields, including drug editing. Traditional drug editing relies on iterative conversations with domain experts, refining the drug until the desired property is achieved. This inter…
Molecular learning is pivotal in many real-world applications, such as drug discovery. Supervised learning requires heavy human annotation, which is particularly challenging for molecular data, e.g., the commonly used density functional theory (DFT) is highly computationally expensive. Active learni…
It is crucial for hybrid unmanned aerial vehicles, such as lifting-wing multicopters, to plan a continuous, smooth, and collision-free trajectory to avoid obstacles. Unlike quad-copters, which typically work in indoor environments, lifting-wing multicopters typically fly at a high altitude with a hi…