相关论文: Toward Better Geometric Representations for Molecu…

Effectively designing molecular geometries is essential to advancing pharmaceutical innovations, a domain, which has experienced great attention through the success of generative models and, in particular, diffusion models. However, current…

Diffusion models (DMs) have achieved state-of-the-art results for image synthesis tasks as well as density estimation. Applied in the latent space of a powerful pretrained autoencoder (LDM), their immense computational requirements can be…

Rapid advancements in medical image segmentation performance have been significantly driven by the development of Convolutional Neural Networks (CNNs) and Vision Transformers (ViTs). These models follow the discriminative pixel-wise…

Ground-state 3D geometries of molecules are essential for many molecular analysis tasks. Modern quantum mechanical methods can compute accurate 3D geometries but are computationally prohibitive. Currently, an efficient alternative to…

Deploying generative machine learning techniques to generate novel chemical structures based on molecular fingerprint representation has been well established in molecular design. Typically, sequential learning (SL) schemes such as hidden…

We propose a method to fuse frozen text-only large language models (LLMs) with pre-trained image encoder and decoder models, by mapping between their embedding spaces. Our model demonstrates a wide suite of multimodal capabilities: image…

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…

Pretraining molecular representation models without labels is fundamental to various applications. Conventional methods mainly process 2D molecular graphs and focus solely on 2D tasks, making their pretrained models incapable of…

Molecular property prediction with deep learning has gained much attention over the past years. Owing to the scarcity of labeled molecules, there has been growing interest in self-supervised learning methods that learn generalizable…

Designing molecules with specific properties is a long-lasting research problem and is central to advancing crucial domains such as drug discovery and material science. Recent advances in deep graph generative models treat molecule design…

Pre-trained models have achieved remarkable success in natural language processing (NLP). However, existing pre-training methods underutilize the benefits of language understanding for generation. Inspired by the idea of Generative…

Vision-language large models are moving toward the unification of visual understanding and visual generation tasks. However, whether generation can enhance understanding is still under-explored on large data scale. In this work, we analysis…

Molecular representation learning is vital for various downstream applications, including the analysis and prediction of molecular properties and side effects. While Graph Neural Networks (GNNs) have been a popular framework for modeling…

Self-supervised neural language models have recently found wide applications in generative design of organic molecules and protein sequences as well as representation learning for downstream structure classification and functional…

The design of molecules and materials with tailored properties is challenging, as candidate molecules must satisfy multiple competing requirements that are often difficult to measure or compute. While molecular structures, produced through…

Multimodal molecular representation learning, which jointly models molecular graphs and their textual descriptions, enhances predictive accuracy and interpretability by enabling more robust and reliable predictions of drug toxicity,…

Multimodal Large Language Models (MLLMs) have shown remarkable success in comprehension tasks such as visual description and visual question answering. However, their direct application to embedding-based tasks like retrieval remains…

Learning probabilistic models that can estimate the density of a given set of samples, and generate samples from that density, is one of the fundamental challenges in unsupervised machine learning. We introduce a new generative model based…

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…

Reconciling symbolic and distributed representations is a crucial challenge that can potentially resolve the limitations of current deep learning. Remarkable advances in this direction have been achieved recently via generative…