相关论文: Any-Property-Conditional Molecule Generation with …

In multi-goal Reinforcement Learning, an agent can share experience between related training tasks, resulting in better generalization for new tasks at test time. However, when the goal space has discontinuities and the reward is sparse, a…

Machine learning and especially deep learning has had an increasing impact on molecule and materials design. In particular, given the growing access to an abundance of high-quality small molecule data for generative modeling for drug…

We introduce a novel score-based diffusion framework named Twigs that incorporates multiple co-evolving flows for enriching conditional generation tasks. Specifically, a central or trunk diffusion process is associated with a primary…

3D generative models have shown significant promise in structure-based drug design (SBDD), particularly in discovering ligands tailored to specific target binding sites. Existing algorithms often focus primarily on ligand-target binding,…

Constrained generative modeling is fundamental to applications such as robotic control and autonomous driving, where models must respect physical laws and safety-critical constraints. In real-world settings, these constraints rarely take…

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…

Scene graph generation (SGG) endeavors to predict visual relationships between pairs of objects within an image. Prevailing SGG methods traditionally assume a one-off learning process for SGG. This conventional paradigm may necessitate…

Photo-acid generators (PAGs) are compounds that release acids ($H^+$ ions) when exposed to light. These compounds are critical components of the photolithography processes that are used in the manufacture of semiconductor logic and memory…

Dynamic regression trees are an attractive option for automatic regression and classification with complicated response surfaces in on-line application settings. We create a sequential tree model whose state changes in time with the…

This work explores the challenging problem of molecule design by framing it as a conditional generative modeling task, where target biological properties or desired chemical constraints serve as conditioning variables. We propose the Latent…

The crux of molecular property prediction is to generate meaningful representations of the molecules. One promising route is to exploit the molecular graph structure through Graph Neural Networks (GNNs). It is well known that both atoms and…

We propose Partition Tree, a novel tree-based framework for conditional density estimation over general outcome spaces that supports both continuous and categorical variables within a unified formulation. Our approach models conditional…

We propose TD-GEN, a graph generation framework based on tree decomposition, and introduce a reduced upper bound on the maximum number of decisions needed for graph generation. The framework includes a permutation invariant tree generation…

Molecular design and synthesis planning are two critical steps in the process of molecular discovery that we propose to formulate as a single shared task of conditional synthetic pathway generation. We report an amortized approach to…

A molecule's geometry, also known as conformation, is one of a molecule's most important properties, determining the reactions it participates in, the bonds it forms, and the interactions it has with other molecules. Conventional…

Unconditional crystal structure generation with diffusion models faces challenges in identifying symmetric crystals as the unit cell size increases. We present the Crystal Host-Guided Generation (CHGGen) framework to address this challenge…

In recent years, deep generative models for graphs have been used to generate new molecules. These models have produced good results, leading to several proposals in the literature. However, these models may have troubles learning some of…

Generative models reliant on sequential autoregression have been at the forefront of language generation for an extensive period, particularly following the introduction of widely acclaimed transformers. Despite its excellent performance,…

Recent advances in Diffusion Probabilistic Models (DPMs) have set new standards in high-quality image synthesis. Yet, controlled generation remains challenging, particularly in sensitive areas such as medical imaging. Medical images feature…

The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science. Generative models, especially state-of-the-art diffusion models, offer the promise of modeling complex data…