相关论文: MiDi: Mixed Graph and 3D Denoising Diffusion for M…

Many generative tasks in chemistry and science involve distributions invariant to group symmetries (e.g., permutation and rotation). A common strategy enforces invariance and equivariance through architectural constraints such as…

In the field of computational molecule generation, an essential task in the discovery of new chemical compounds, fragment-based deep generative models are a leading approach, consistently achieving state-of-the-art results in molecular…

Diffusion models trained on large-scale text-image datasets have demonstrated a strong capability of controllable high-quality image generation from arbitrary text prompts. However, the generation quality and generalization ability of 3D…

Deep generative models have been applied with increasing success to the generation of two dimensional molecules as SMILES strings and molecular graphs. In this work we describe for the first time a deep generative model that can generate 3D…

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…

We introduce DD3G, a formulation that Distills a multi-view Diffusion model (MV-DM) into a 3D Generator using gaussian splatting. DD3G compresses and integrates extensive visual and spatial geometric knowledge from the MV-DM by simulating…

We propose SymDiff, a method for constructing equivariant diffusion models using the framework of stochastic symmetrisation. SymDiff resembles a learned data augmentation that is deployed at sampling time, and is lightweight,…

Deep generative models have been praised for their ability to learn smooth latent representation of images, text, and audio, which can then be used to generate new, plausible data. However, current generative models are unable to work with…

Diffusion models have emerged as a powerful class of generative models for molecular design, capable of capturing complex structural distributions and achieving high fidelity in 3D molecule generation. However, their widespread use remains…

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…

Graphs are ubiquitous data structures for representing interactions between entities. With an emphasis on the use of graphs to represent chemical molecules, we explore the task of learning to generate graphs that conform to a distribution…

We present a novel method for exemplar-based image translation, called matching interleaved diffusion models (MIDMs). Most existing methods for this task were formulated as GAN-based matching-then-generation framework. However, in this…

Molecule pretraining has quickly become the go-to schema to boost the performance of AI-based drug discovery. Naturally, molecules can be represented as 2D topological graphs or 3D geometric point clouds. Although most existing pertaining…

Text-guided molecule generation is a task where molecules are generated to match specific textual descriptions. Recently, most existing SMILES-based molecule generation methods rely on an autoregressive architecture. In this work, we…

Many real-world data can be modeled as 3D graphs, but learning representations that incorporates 3D information completely and efficiently is challenging. Existing methods either use partial 3D information, or suffer from excessive…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

Visual generation and understanding are two deeply interconnected aspects of human intelligence, yet they have been traditionally treated as separate tasks in machine learning. In this paper, we propose Jodi, a diffusion framework that…

Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…

We present a generative modeling framework for atomistic systems that combines score-based diffusion for atomic positions with a novel continuous-time discrete diffusion process for atomic types. This approach enables flexible and…

Multi-turn compositional image generation (M-CIG) is a challenging task that aims to iteratively manipulate a reference image given a modification text. While most of the existing methods for M-CIG are based on generative adversarial…