相关论文: Gotta be SAFE: A New Framework for Molecular Desig…

Robots operating in unstructured environments require a comprehensive understanding of their surroundings, necessitating geometric and semantic information from sensor data. Traditional RGB-D processing pipelines focus primarily on…

Chemical language models (CLMs) are prominent for their effectiveness in exploring chemical space and enabling molecular engineering. However, while exploring chemical-linguistic space, CLMs suffer from the gap between natural language and…

Recently, there has been a surge of interest in employing neural networks for graph generation, a fundamental statistical learning problem with critical applications like molecule design and community analysis. However, most approaches…

The de novo generation of drug-like molecules capable of inducing desirable phenotypic changes is receiving increasing attention. However, previous methods predominantly rely on expression profiles to guide molecule generation, but overlook…

Computing the Bayesian posterior of a neural network is a challenging task due to the high-dimensionality of the parameter space. Anchored ensembles approximate the posterior by training an ensemble of neural networks on anchored losses…

Generative deep learning has become pivotal in molecular design for drug discovery, materials science, and chemical engineering. A widely used paradigm is to pretrain neural networks on string representations of molecules and fine-tune them…

Recently there has been a surge of interest in designing graph embedding methods. Few, if any, can scale to a large-sized graph with millions of nodes due to both computational complexity and memory requirements. In this paper, we relax…

Machine learning has transformed material discovery for inorganic compounds and small molecules, yet polymers remain largely inaccessible to these methods. While data scarcity is often cited as the primary bottleneck, we demonstrate that…

Recent advances in large language models (LLMs) have demonstrated transformative potential across diverse fields. While LLMs have been applied to molecular simplified molecular input line entry system (SMILES) in computer-aided synthesis…

To solve hard problems, AI relies on a variety of disciplines such as logic, probabilistic reasoning, machine learning and mathematical programming. Although it is widely accepted that solving real-world problems requires an integration…

We propose SemCSE-Multi, a novel unsupervised framework for generating multifaceted embeddings of scientific abstracts, evaluated in the domains of invasion biology and medicine. These embeddings capture distinct, individually specifiable…

We present Generative Semantic Segmentation (GSS), a generative learning approach for semantic segmentation. Uniquely, we cast semantic segmentation as an image-conditioned mask generation problem. This is achieved by replacing the…

Designing novel protein sequences for a desired 3D topological fold is a fundamental yet non-trivial task in protein engineering. Challenges exist due to the complex sequence--fold relationship, as well as the difficulties to capture the…

Image embeddings are generally assumed to pose limited privacy risk. We challenge this assumption by formalizing semantic leakage as the ability to recover semantic structures from compressed image embeddings. Surprisingly, we show that…

Graph embedding provides an efficient solution for graph analysis by converting the graph into a low-dimensional space which preserves the structure information. In contrast to the graph structure data, the i.i.d. node embedding can be…

One key bottleneck of employing state-of-the-art semantic segmentation networks in the real world is the availability of training labels. Conventional semantic segmentation networks require massive pixel-wise annotated labels to reach…

With recent advances in image-to-image translation tasks, remarkable progress has been witnessed in generating face images from sketches. However, existing methods frequently fail to generate images with details that are semantically and…

We propose a novel molecular fingerprint-based variational autoencoder applied for molecular generation on real-world drug molecules. We define more suitable and pharma-relevant baseline metrics and tests, focusing on the generation of…

Generative molecular design has moved from proof-of-concept to real-world applicability, as marked by the surge in very recent papers reporting experimental validation. Key challenges in explainability and sample efficiency present…

The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing goal for quantum chemists. Traditional fragment embedding…