9 accepted papers
Image denoising is essential in low-level vision applications such as photography and automated driving. Existing methods struggle with distinguishing complex noise patterns in real-world scenes and consume significant computational resources due to reliance on Transformer-based models. In this work
Recent works have shown the promise of learning pre-trained models for 3D molecular representation. However, existing pre-training models focus predominantly on equilibrium data and largely overlook off-equilibrium conformations. It is challenging to extend these methods to off-equilibrium data beca…
In this paper, we explore the problem of generating molecules using deep neural networks, which has recently gained much interest in chemistry. To this end, we propose a spanning tree-based graph generation (STGG) framework based on formulating molecular graph generation as a construction of a spann…
Optimizing molecules for desired properties is a fundamental yet challenging task in chemistry, material science, and drug discovery. This paper develops a novel algorithm for optimizing molecular properties via an Expectation-Maximization (EM) like explainable evolutionary process. The algorithm is…
Programs, consisting of semantic and structural information, play an important role in the communication between humans and agents. Towards learning general program executors to unify perception, reasoning, and decision making, we formulate program-guided tasks which require learning to execute a gi…
Deep learning and symbolic reasoning are complementary techniques for an intelligent system. However, principled combinations of these techniques have limited scalability, rendering them ill-suited for real-world applications. We propose Scallop, a system that builds upon probabilistic deductive dat…
Recovering sparse conditional independence graphs from data is a fundamental problem in machine learning with wide applications. A popular formulation of the problem is an $\ell_1$ regularized maximum likelihood estimation. Many convex optimization algorithms have been designed to solve this formula…
We propose a meta path planning algorithm named \emph{Neural Exploration-Exploitation Trees~(NEXT)} for learning from prior experience for solving new path planning problems in high dimensional continuous state and action spaces. Compared to more classical sampling-based methods like RRT, our approa…
Retrosynthetic planning is a critical task in organic chemistry which identifies a series of reactions that can lead to the synthesis of a target product. The vast number of possible chemical transformations makes the size of the search space very big, and retrosynthetic planning is challenging even…