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

Unlike most static material properties widely studied in the machine learning literature, ionic transport properties are inherently dynamic, making their fast and accurate prediction from static atomic structures challenging. The current…

Variational autoencoders are prominent generative models for modeling discrete data. However, with flexible decoders, they tend to ignore the latent codes. In this paper, we study a VAE model with a deterministic decoder (DD-VAE) for…

Modeling and controlling complex spatiotemporal dynamical systems driven by partial differential equations (PDEs) often necessitate dimensionality reduction techniques to construct lower-order models for computational efficiency. This paper…

We analyze the interplay between vibrational and electronic degrees of freedom in charge transport across a molecular single-electron transistor. We focus on the wide class of molecules which possess quasi-degenerate vibrational…

Metastable condensed matter typically fluctuates about local energy minima at the femtosecond time scale before transitioning between local minima after nanoseconds or microseconds. This vast scale separation limits the applicability of…

Despite Flow Matching and diffusion models having emerged as powerful generative paradigms for continuous variables such as images and videos, their application to high-dimensional discrete data, such as language, is still limited. In this…

The performance of a conventional model-based controller significantly depends on the accuracy of the modeled dynamics. The model of a plant's dynamics is subjected to errors in estimating the numerical values of the physical parameters,…

MeanFlow enables one-step generation in continuous spaces by learning an average velocity over a time interval rather than the instantaneous velocity field of flow matching. However, discrete state spaces do not have smooth trajectories or…

We propose a simple auto-encoder framework for molecule generation. The molecular graph is first encoded into a continuous latent representation $z$, which is then decoded back to a molecule. The encoding process is easy, but the decoding…

Deep generative models such as flow matching and diffusion models have shown great potential in learning complex distributions and dynamical systems, but often act as black-boxes, neglecting underlying physics. In contrast, physics-based…

Diffusion probabilistic models (DPMs) have shown remarkable results on various image synthesis tasks such as text-to-image generation and image inpainting. However, compared to other generative methods like VAEs and GANs, DPMs lack a…

Data-driven flow-field reconstruction typically relies on autoencoder architectures that compress high-dimensional states into low-dimensional latent representations. However, classical approaches such as variational autoencoders (VAEs)…

Molecular Dynamics (MD) simulations provide a fundamental tool for characterizing molecular behavior at full atomic resolution, but their applicability is severely constrained by the computational cost. To address this, a surge of deep…

Ligand-based drug design aims to identify novel drug candidates of similar shapes with known active molecules. In this paper, we formulated an in silico shape-conditioned molecule generation problem to generate 3D molecule structures…

Predicting the binding structure of a small molecule ligand to a protein -- a task known as molecular docking -- is critical to drug design. Recent deep learning methods that treat docking as a regression problem have decreased runtime…

Using numerical simulations, we examine a simple model of two or more coupled one-dimensional channels of driven particles with repulsive interactions in the presence of quenched disorder. We find that this model exhibits a remarkably rich…

Generating high-dimensional visual modalities is a computationally intensive task. A common solution is progressive generation, where the outputs are synthesized in a coarse-to-fine spectral autoregressive manner. While diffusion models…

This study proposes MCEMOL (Multi-Constrained Evolutionary Molecular Design Framework), a molecular optimization approach integrating rule-based evolution with molecular crossover. MCEMOL employs dual-layer evolution: optimizing…

Molecular Representation Learning is essential to solving many drug discovery and computational chemistry problems. It is a challenging problem due to the complex structure of molecules and the vast chemical space. Graph representations of…

Modern generative models can be understood as probability transport from a simple base distribution to a target data distribution. Deterministic transport models offer tractable velocity-field parameterizations, whereas stochastic…