相关论文: DriftingMol: Decoder-Coupled Drift for One-Pass Pr…

Prior masked modeling motion generation methods predominantly study text-to-motion. We present DiMo, a discrete diffusion-style framework, which extends masked modeling to bidirectional text--motion understanding and generation. Unlike…

Multimodal transformer exhibits high capacity and flexibility to align image and text for visual grounding. However, the existing encoder-only grounding framework (e.g., TransVG) suffers from heavy computation due to the self-attention…

In this work we introduce an Autoencoder for molecular conformations. Our proposed model converts the discrete spatial arrangements of atoms in a given molecular graph (conformation) into and from a continuous fixed-sized latent…

Elucidating reaction mechanisms hinges on efficiently generating transition states (TSs), products, and complete reaction networks. Recent generative models, such as diffusion models for TS sampling and sequence-based architectures for…

Combining discrete and continuous data is an important capability for generative models. We present Discrete Flow Models (DFMs), a new flow-based model of discrete data that provides the missing link in enabling flow-based generative models…

Prior motion generation largely follows two paradigms: continuous diffusion models that excel at kinematic control, and discrete token-based generators that are effective for semantic conditioning. To combine their strengths, we propose a…

Using Brownian dynamics (BD) simulations and an analytical approach we investigate the shear-induced, nonequilibrium dynamics of dense colloidal suspensions confined to a narrow slit-pore. Focusing on situations where the colloids arrange…

The crystal diffusion variational autoencoder (CDVAE) is a machine learning model that leverages score matching to generate realistic crystal structures that preserve crystal symmetry. In this study, we leverage novel diffusion…

Prediction of a molecule's 3D conformer ensemble from the molecular graph holds a key role in areas of cheminformatics and drug discovery. Existing generative models have several drawbacks including lack of modeling important molecular…

Recently, 3D generative models have shown promising performances in structure-based drug design by learning to generate ligands given target binding sites. However, only modeling the target-ligand distribution can hardly fulfill one of the…

Distilling video generation models to extremely low inference budgets (e.g., 2--4 NFEs) is crucial for real-time deployment, yet remains challenging. Trajectory-style consistency distillation often becomes conservative under complex video…

Accurate molecular property prediction (MPP) is a critical step in modern drug development. However, the scarcity of experimental validation data poses a significant challenge to AI-driven research paradigms. Under few-shot learning…

Masked diffusion models (MDMs) have achieved notable progress in modeling discrete data, while their potential in molecular generation remains underexplored. In this work, we explore their potential and introduce the surprising result that…

Emerging Denoising Diffusion Probabilistic Models (DDPM) have become increasingly utilised because of promising results they have achieved in diverse generative tasks with continuous data, such as image and sound synthesis. Nonetheless, the…

Due to the vast design space of molecules, generating molecules conditioned on a specific sub-structure relevant to a particular function or therapeutic target is a crucial task in computer-aided drug design. Existing works mainly focus on…

Discrete diffusion models (DDMs) are a powerful class of generative models for categorical data, but they typically require many function evaluations for a single sample, making inference expensive. Existing acceleration methods either rely…

Pretraining on large-scale collections of PDE-governed spatiotemporal trajectories has recently shown promise for building generalizable models of dynamical systems. Yet most existing PDE foundation models rely on deterministic Transformer…

We introduce a scheme for molecular simulations, the Deep Potential Molecular Dynamics (DeePMD) method, based on a many-body potential and interatomic forces generated by a carefully crafted deep neural network trained with ab initio data.…

We study a Lepton-Flavored Dark Matter model and its signatures at a future Muon Collider. We focus on the less-explored regime of feeble dark matter interactions, which suppresses the dangerous lepton-flavor violating processes, gives rise…

Deep generative models have recently emerged as a promising de novo drug design method. In this respect, deep generative conditional variational autoencoder (CVAE) models are a powerful approach for generating novel molecules with desired…