相关论文: MARS: A Motif-based Autoregressive Model for Retro…

Adaptable models could greatly benefit robotic agents operating in the real world, allowing them to deal with novel and varying conditions. While approaches such as Bayesian inference are well-studied frameworks for adapting models to…

Personalized image synthesis has emerged as a pivotal application in text-to-image generation, enabling the creation of images featuring specific subjects in diverse contexts. While diffusion models have dominated this domain,…

Radiogenomic map linking image features and gene expression profiles is useful for noninvasively identifying molecular properties of a particular type of disease. Conventionally, such map is produced in three separate steps: 1)…

Pre-training Graph Neural Networks (GNN) via self-supervised contrastive learning has recently drawn lots of attention. However, most existing works focus on node-level contrastive learning, which cannot capture global graph structure. The…

In the space of only a few years, deep generative modeling has revolutionized how we think of artificial creativity, yielding autonomous systems which produce original images, music, and text. Inspired by these successes, researchers are…

Deep generative models produce data according to a learned representation, e.g. diffusion models, through a process of approximation computing possible samples. Approximation can be understood as reconstruction and the large datasets used…

The size and quality of chemical libraries to the drug discovery pipeline are crucial for developing new drugs or repurposing existing drugs. Existing techniques such as combinatorial organic synthesis and High-Throughput Screening usually…

Discovering novel drug candidate molecules is one of the most fundamental and critical steps in drug development. Generative deep learning models, which create synthetic data given a probability distribution, offer a high potential for…

Motif extraction is an important task in motif based molecular representation learning. Previously, machine learning approaches employing either rule-based or string-based techniques to extract motifs. Rule-based approaches may extract…

We address a fundamental problem in chemistry known as chemical reaction product prediction. Our main insight is that the input reactant and reagent molecules can be jointly represented as a graph, and the process of generating product…

Causal discovery, the task of inferring causal structure from data, has the potential to uncover mechanistic insights from biological experiments, especially those involving perturbations. However, causal discovery algorithms over larger…

While machine learning has enabled the rapid prediction of inorganic materials with novel properties, the challenge of determining how to synthesize these materials remains largely unsolved. Previous work has largely focused on predicting…

Deep generative models are attracting great attention for molecular design with desired properties. Most existing models generate molecules by sequentially adding atoms. This often renders generated molecules with less correlation with…

The pre-trained foundation models (PFMs) have become essential for facilitating large-scale multimodal learning. Researchers have effectively employed the ``pre-train, prompt, and predict'' paradigm through prompt learning to induce…

We investigate the problem of producing structured graph representations of visual scenes. Our work analyzes the role of motifs: regularly appearing substructures in scene graphs. We present new quantitative insights on such repeated…

De novo molecular generation is an essential task for science discovery. Recently, fragment-based deep generative models have attracted much research attention due to their flexibility in generating novel molecules based on existing…

Deep generative models have recently been applied to molecule design. If the molecules are encoded in linear SMILES strings, modeling becomes convenient. However, models relying on string representations tend to generate invalid samples and…

One of the most challenging aspects of medical image analysis is the lack of a high quantity of annotated data. This makes it difficult for deep learning algorithms to perform well due to a lack of variations in the input space. While…

Generative artificial intelligence has revolutionized the exploration of chemical space, yet a critical bottleneck remains that a substantial fraction of generated molecules is synthetically inaccessible. Current solutions, such as post-hoc…

Biological sequences may contain patterns that are signal important biomolecular functions; a classical example is regulation of gene expression by transcription factors that bind to specific patterns in genomic promoter regions. In motif…