相关论文: Toward Better Geometric Representations for Molecu…

Molecular discovery is increasingly framed as an inverse design problem: identifying molecular structures that satisfy desired property profiles under feasibility constraints. While recent generative models provide continuous latent…

Although recent complex scene conditional generation models generate increasingly appealing scenes, it is very hard to assess which models perform better and why. This is often due to models being trained to fit different data splits, and…

Molecular representation learning is fundamental for many drug related applications. Most existing molecular pre-training models are limited in using single molecular modality, either SMILES or graph representation. To effectively leverage…

Molecules in equilibrium follow a Boltzmann distribution, making the underlying energy landscape a physically grounded modeling objective. However, such landscapes are difficult to learn from data and, once learned, hard to sample from.…

Generating complete 3D objects under partial occlusions (i.e., amodal scenarios) is a practically important yet challenging problem, as large portions of object geometry are unobserved in real-world scenarios. Existing approaches either…

The development of large language models and multi-modal models has enabled the appealing idea of generating novel molecules from text descriptions. Generative modeling would shift the paradigm from relying on large-scale chemical screening…

We present Liquid, an auto-regressive generation paradigm that seamlessly integrates visual comprehension and generation by tokenizing images into discrete codes and learning these code embeddings alongside text tokens within a shared…

Generating molecules with desired chemical properties presents a critical challenge in fields such as chemical synthesis and drug discovery. Recent advancements in artificial intelligence (AI) and deep learning have significantly…

SMILES-based molecular generative models have been pivotal in drug design but face challenges in fragment-constrained tasks. To address this, the Sequential Attachment-based Fragment Embedding (SAFE) representation was recently introduced…

Three-dimensional molecular structure generation is typically performed at the level of individual atoms, yet molecular graph generation techniques often consider fragments as their structural units. Building on the advances in frame-based…

Generative models aim to learn the distribution of observed data by generating new instances. With the advent of neural networks, deep generative models, including variational autoencoders (VAEs), generative adversarial networks (GANs), and…

Significant interests have recently risen in leveraging sequence-based large language models (LLMs) for drug design. However, most current applications of LLMs in drug discovery lack the ability to comprehend three-dimensional (3D)…

We seek to automate the design of molecules based on specific chemical properties. Our primary contributions are a simpler method for generating SMILES strings guaranteed to be chemically valid, using a combination of a new context-free…

Generation of molecules with desired chemical and biological properties such as high drug-likeness, high binding affinity to target proteins, is critical for drug discovery. In this paper, we propose a probabilistic generative model to…

Masked graph modeling excels in the self-supervised representation learning of molecular graphs. Scrutinizing previous studies, we can reveal a common scheme consisting of three key components: (1) graph tokenizer, which breaks a molecular…

Most earlier 3D structure-based molecular generation approaches follow an atom-wise paradigm, incrementally adding atoms to a partially built molecular fragment within protein pockets. These methods, while effective in designing tightly…

Generative models have achieved success in producing semantically plausible 2D images, but it remains challenging in 3D generation due to the absence of spatial geometry constraints. Typically, existing methods utilize geometric features as…

Diffusion-based generative models have reformed generative AI, and also enabled new capabilities in the science domain, e.g., fast generation of 3D structures of molecules. In such tasks, there is often a symmetry in the system, identifying…

Masked generative models (MGMs) have shown impressive generative ability while providing an order of magnitude efficient sampling steps compared to continuous diffusion models. However, MGMs still underperform in image synthesis compared to…

Autoregressive language models are the currently dominant paradigm for text generation, but they have some fundamental limitations that cannot be remedied by scale-for example inherently sequential and unidirectional generation. While…