相关论文: Deep Evolutionary Learning for Molecular Design

Meta-learning models, or models that learn to learn, have been a long-desired target for their ability to quickly solve new tasks. Traditional meta-learning methods can require expensive inner and outer loops, thus there is demand for…

The aim of the inverse chemical design is to develop new molecules with given optimized molecular properties or objectives. Recently, generative deep learning (DL) networks are considered as the state-of-the-art in inverse chemical design…

Lead optimization is a pivotal task in the drug design phase within the drug discovery lifecycle. The primary objective is to refine the lead compound to meet specific molecular properties for progression to the subsequent phase of…

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…

Differential evolution (DE) is an effective global evolutionary optimization algorithm using to solve global optimization problems mainly in a continuous domain. In this field, researchers pay more attention to improving the capability of…

We introduce a class of auto-encoder neural networks tailored to data from the natural exponential family (e.g., count data). The architectures are inspired by the problem of learning the filters in a convolutional generative model with…

We study how to generate molecule conformations (i.e., 3D structures) from a molecular graph. Traditional methods, such as molecular dynamics, sample conformations via computationally expensive simulations. Recently, machine learning…

We propose a new probabilistic framework that allows mobile robots to autonomously learn deep, generative models of their environments that span multiple levels of abstraction. Unlike traditional approaches that combine engineered models…

The fundamental goal of generative drug design is to propose optimized molecules that meet predefined activity, selectivity, and pharmacokinetic criteria. Despite recent progress, we argue that existing generative methods are limited in…

In this work, we introduce a method to fine-tune a Transformer-based generative model for molecular de novo design. Leveraging the superior sequence learning capacity of Transformers over Recurrent Neural Networks (RNNs), our model can…

Deep Learning (DL) is a machine learning procedure for artificial intelligence that analyzes the input data in detail by increasing neuron sizes and number of the hidden layers. DL has a popularity with the common improvements on the…

Crafting effective reward signals remains a central challenge in Reinforcement Learning (RL), especially for complex reasoning tasks. Existing automated reward optimization methods typically rely on derivative-free search heuristics that…

A generative model based on training deep architectures is proposed. The model consists of K networks that are trained together to learn the underlying distribution of a given data set. The process starts with dividing the input data into K…

We introduce a generative learning framework to model high-dimensional parametric systems using gradient guidance and virtual observations. We consider systems described by Partial Differential Equations (PDEs) discretized with structured…

This study proposes MCEMOL (Multi-Constrained Evolutionary Molecular Design Framework), a molecular optimization approach integrating rule-based evolution with molecular crossover. MCEMOL employs dual-layer evolution: optimizing…

Temporal Knowledge Graph (TKG) representation learning aims to map temporal evolving entities and relations to embedded representations in a continuous low-dimensional vector space. However, existing approaches cannot capture the temporal…

Deep learning has proven to yield fast and accurate predictions of quantum-chemical properties to accelerate the discovery of novel molecules and materials. As an exhaustive exploration of the vast chemical space is still infeasible, we…

A generative modeling framework is proposed that combines diffusion models and manifold learning to efficiently sample data densities on manifolds. The approach utilizes Diffusion Maps to uncover possible low-dimensional underlying (latent)…

The rapid development of parallel and distributed computing paradigms has brought about great revolution in computing. Thanks to the intrinsic parallelism of evolutionary computation (EC), it is natural to implement EC on parallel and…

Training deep networks with limited labeled data while achieving a strong generalization ability is key in the quest to reduce human annotation efforts. This is the goal of semi-supervised learning, which exploits more widely available…