相关论文: ChemSpaceAL: An Efficient Active Learning Methodol…

We propose a novel active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation Potential (GAP). Our active learning scheme consists of an unsupervised machine…

Deep generative models have been shown powerful in generating novel molecules with desired chemical properties via their representations such as strings, trees or graphs. However, these models are limited in recommending synthetic routes…

Natural products are substances produced by organisms in nature and often possess biological activity and structural diversity. Drug development based on natural products has been common for many years. However, the intricate structures of…

Biomarker discovery is vital in advancing personalized medicine, offering insights into disease diagnosis, prognosis, and therapeutic efficacy. Traditionally, the identification and validation of biomarkers heavily depend on extensive…

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…

Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to the nanometer scale. In general, an accurate parametrization…

Motivation: Protein embedding, which represents proteins as numerical vectors, is a crucial step in various learning-based protein annotation/classification problems, including gene ontology prediction, protein-protein interaction…

After learning a concept, humans are also able to continually generalize their learned concepts to new domains by observing only a few labeled instances without any interference with the past learned knowledge. In contrast, learning…

The topic of generative learning has gained traction within the field of quantum machine learning, in particular with the advent of train-on-classical, deploy-on-quantum methods. This approach exploits the properties of…

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

In this paper, we propose a deep evolutionary learning (DEL) process that integrates fragment-based deep generative model and multi-objective evolutionary computation for molecular design. Our approach enables (1) evolutionary operations in…

Chemical space exploration underlies drug discovery, yet most generative models treat chemical space as a fixed, implicitly learned distribution, focusing on sampling molecules rather than deliberately designing the space itself. We…

Machine learning has the potential to automate molecular design and drastically accelerate the discovery of new functional compounds. Towards this goal, generative models and reinforcement learning (RL) using string and graph…

Deep generative models have shown immense potential in generating unseen data that has properties of real data. These models learn complex data-generating distributions starting from a smaller set of latent dimensions. However, generative…

Domain Adaptation is an actively researched problem in Computer Vision. In this work, we propose an approach that leverages unsupervised data to bring the source and target distributions closer in a learned joint feature space. We…

The global demand for sustainable protein sources has accelerated the need for intelligent tools that can rapidly process and synthesise domain-specific scientific knowledge. In this study, we present a proof-of-concept multi-agent…

High-content phenotypic screening, including high-content imaging (HCI), has gained popularity in the last few years for its ability to characterize novel therapeutics without prior knowledge of the protein target. When combined with deep…

Learning how to model complex scenes in a modular way with recombinable components is a pre-requisite for higher-order reasoning and acting in the physical world. However, current generative models lack the ability to capture the inherently…

Recent progress of deep generative models in the vision and language domain has stimulated significant interest in more structured data generation such as molecules. However, beyond generating new random molecules, efficient exploration and…

Data generation and labeling are often expensive in robot learning. Preference-based learning is a concept that enables reliable labeling by querying users with preference questions. Active querying methods are commonly employed in…