相关论文: Accelerating 3D Molecule Generation via Jointly Ge…

Trajectory data mining is crucial for smart city management. However, collecting large-scale trajectory datasets is challenging due to factors such as commercial conflicts and privacy regulations. Therefore, we urgently need trajectory…

Machine learning has the potential to automate molecular design and drastically accelerate the discovery of new functional compounds. Towards this goal, generative models and reinforcement learning (RL) using string and graph…

Flow-based Generative Models (FGMs) effectively transform noise into complex data distributions. Incorporating Optimal Transport (OT) to couple noise and data during FGM training has been shown to improve the straightness of flow…

We introduce Guided Harmonic Path-Integral Diffusion (GH-PID), a linearly-solvable framework for guided Stochastic Optimal Transport (SOT) with a hard terminal distribution and soft, application-driven path costs. A low-dimensional guidance…

We introduce COT-GAN, an adversarial algorithm to train implicit generative models optimized for producing sequential data. The loss function of this algorithm is formulated using ideas from Causal Optimal Transport (COT), which combines…

The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…

Generating precise 3D molecular geometries is crucial for drug discovery and material science. While prior efforts leverage 1D representations like SELFIES to ensure molecular validity, they fail to fully exploit the rich chemical knowledge…

We present a novel framework based on optimal transport for the challenging problem of comparing graphs. Specifically, we exploit the probabilistic distribution of smooth graph signals defined with respect to the graph topology. This allows…

Diffusion models are the standard toolkit for generative modelling of 3D atomic systems. However, for different types of atomic systems -- such as molecules and materials -- the generative processes are usually highly specific to the target…

We introduce a simple, accurate, and extremely efficient method for numerically solving the multi-marginal optimal transport (MMOT) problems arising in density functional theory. The method relies on (i) the sparsity of optimal plans [for…

Autoregressive transformers have revolutionized generative models in language processing and shown substantial promise in image and video generation. However, these models face significant challenges when extended to 3D generation tasks due…

Standard representational similarity methods align each layer of a network to its best match in another independently, producing asymmetric results, lacking a global alignment score, and struggling with networks of different depths. These…

3D multi-object tracking (MOT) is essential to applications such as autonomous driving. Recent work focuses on developing accurate systems giving less attention to computational cost and system complexity. In contrast, this work proposes a…

We study a fundamental problem in structure-based drug design -- generating molecules that bind to specific protein binding sites. While we have witnessed the great success of deep generative models in drug design, the existing methods are…

Learning generative models of 3D point clouds is one of the fundamental problems in 3D generative learning. One of the key properties of point clouds is their permutation invariance, i.e., changing the order of points in a point cloud does…

Geometric representation-conditioned molecule generation provides an effective paradigm that decouples molecule representation modeling from structure generation. By decoupling molecule generation into two stages-first generating a…

The emerging trend in computer vision emphasizes developing universal models capable of simultaneously addressing multiple diverse tasks. Such universality typically requires joint training across multi-domain datasets to ensure effective…

This work introduces Q3SAT-GPT, a generative model for discovering quantum circuits for the Max-E3-SAT problem. Our method learns from high-performing QAOA-style ans\"atze to directly generate candidate circuits. To create high-quality…

The de novo generation of molecules with desirable properties is a critical challenge, where diffusion models are computationally intensive and autoregressive models struggle with error propagation. In this work, we introduce the Graph…

Given the growing need for automatic 3D content creation pipelines, various 3D representations have been studied to generate 3D objects from a single image. Due to its superior rendering efficiency, 3D Gaussian splatting-based models have…