相关论文: MacroGuide: Topological Guidance for Macrocycle Ge…

This work proposes $\mu$GUIDE: a general Bayesian framework to estimate posterior distributions of tissue microstructure parameters from any given biophysical model or MRI signal representation, with exemplar demonstration in…

Diffusion models have emerged as powerful tools for high-quality image generation and editing, but guiding these models to produce specific outputs remains a challenge. Conventional approaches rely on conditioning mechanisms, such as text…

Molecular transitions -- such as protein folding, allostery, and membrane transport -- are central to biology yet remain notoriously difficult to simulate. Their intrinsic rarity pushes them beyond reach of standard molecular dynamics,…

Three-dimensional molecular generators based on diffusion models can now reach near-crystallographic accuracy, yet they remain fragmented across tasks. SMILES-only inputs, two-stage pretrain-finetune pipelines, and one-task-one-model…

Diffusion models have achieved remarkable success as generative models. However, even a well-trained model can accumulate errors throughout the generation process. These errors become particularly problematic when arbitrary guidance is…

Molecular generation with diffusion models has emerged as a promising direction for AI-driven drug discovery and materials science. While graph diffusion models have been widely adopted due to the discrete nature of 2D molecular graphs,…

Computationally generating novel synthetically accessible compounds with high affinity and low toxicity is a great challenge in drug design. Machine-learning models beyond conventional pharmacophoric methods have shown promise in generating…

Diffusion models have demonstrated empirical successes in various applications and can be adapted to task-specific needs via guidance. This paper studies a form of gradient guidance for adapting a pre-trained diffusion model towards…

Developing new molecular compounds is crucial to address pressing challenges, from health to environmental sustainability. However, exploring the molecular space to discover new molecules is difficult due to the vastness of the space. Here…

Inference-time steering enables pretrained diffusion/flow models to be adapted to new tasks without retraining. A widely used approach is the ratio-of-densities method, which defines a time-indexed target path by reweighting…

The design of target-specific molecules such as small molecules, peptides, and antibodies is vital for biological research and drug discovery. Existing generative methods are restricted to single-domain molecules, failing to address…

Accurate protein structures are essential for understanding biological function, yet incorporating experimental data into protein generative models remains a major challenge. Most predictors of experimental observables are…

Structure-based drug design involves finding ligand molecules that exhibit structural and chemical complementarity to protein pockets. Deep generative methods have shown promise in proposing novel molecules from scratch (de-novo design),…

Inverse protein folding generates valid amino acid sequences that can fold into a desired protein structure, with recent deep-learning advances showing strong potential and competitive performance. However, challenges remain, such as…

Molecule optimization is a critical step in drug development to improve desired properties of drug candidates through chemical modification. We developed a novel deep generative model Modof over molecular graphs for molecule optimization.…

Generative modeling is typically framed as learning mapping rules, but from an observer's perspective without access to these rules, the task becomes disentangling the geometric support from the probability distribution. We propose that…

Low-field to high-field MRI synthesis has emerged as a cost-effective strategy to enhance image quality under hardware and acquisition constraints, particularly in scenarios where access to high-field scanners is limited or impractical.…

Using persistent homology to guide optimization has emerged as a novel application of topological data analysis. Existing methods treat persistence calculation as a black box and backpropagate gradients only onto the simplices involved in…

Modern successes of diffusion models in learning complex, high-dimensional data distributions are attributed, in part, to their capability to construct diffusion processes with analytic transition kernels and score functions. The…

Diffusion policies have shown to be very efficient at learning complex, multi-modal behaviors for robotic manipulation. However, errors in generated action sequences can compound over time which can potentially lead to failure. Some…