相关论文: Multi-Objective Latent Space Optimization of Gener…

This paper shows how data-driven machine learning approaches can improve growth control, reproducibility, and physical insight in the pulsed laser deposition (PLD) growth of correlated oxides. Despite well-known relationships between growth…

Bayesian optimisation in the latent space of a Variational AutoEncoder (VAE) is a powerful framework for optimisation tasks over complex structured domains, such as the space of scientifically interesting molecules. However, existing…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

Quantitative susceptibility mapping (QSM) involves acquisition and reconstruction of a series of images at multi-echo time points to estimate tissue field, which prolongs scan time and requires specific reconstruction technique. In this…

Multi-objective optimization (MOO) lies at the core of many machine learning (ML) applications that involve multiple, potentially conflicting objectives (e.g., multi-task learning, multi-objective reinforcement learning, among many others).…

In this paper, we present a general method that can improve the sample quality of pre-trained likelihood based generative models. Our method constructs an energy function on the latent variable space that yields an energy function on…

In neural architecture search (NAS) methods based on latent space optimization (LSO), a deep generative model is trained to embed discrete neural architectures into a continuous latent space. In this case, different optimization algorithms…

Generative models, especially diffusion models (DMs), have achieved promising results for generating feature-rich geometries and advancing foundational science problems such as molecule design. Inspired by the recent huge success of Stable…

Multi-objective optimization (MOO) aims to optimize multiple, possibly conflicting objectives with widespread applications. We introduce a novel interacting particle method for MOO inspired by molecular dynamics simulations. Our approach…

Service supply chain management is to prepare spare parts for failed products under warranty. Their goal is to reach agreed service level at the minimum cost. We convert this business problem into a preference based multi-objective…

Molecular discovery is a multi-objective optimization problem that requires identifying a molecule or set of molecules that balance multiple, often competing, properties. Multi-objective molecular design is commonly addressed by combining…

Built upon the decision tree (DT) classification and regression idea, the subspace learning machine (SLM) has been recently proposed to offer higher performance in general classification and regression tasks. Its performance improvement is…

In model-based reinforcement learning, generative and temporal models of environments can be leveraged to boost agent performance, either by tuning the agent's representations during training or via use as part of an explicit planning…

Latent Space (LS) network models project the nodes of a network on a $d$-dimensional latent space to achieve dimensionality reduction of the network while preserving its relevant features. Inference is often carried out within a Markov…

Many crucial scientific problems involve designing novel molecules with desired properties, which can be formulated as a black-box optimization problem over the discrete chemical space. In practice, multiple conflicting objectives and…

The idea of using deep-learning-based molecular generation to accelerate discovery of drug candidates has attracted extraordinary attention, and many deep generative models have been developed for automated drug design, termed molecular…

We investigate the problem of training generative models on a very sparse collection of 3D models. We use geometrically motivated energies to augment and thus boost a sparse collection of example (training) models. We analyze the Hessian of…

This paper proposes a latent prompt Transformer model for solving challenging optimization problems such as molecule design, where the goal is to find molecules with optimal values of a target chemical or biological property that can be…

Stochastic gradient descent (SGD) algorithm is an effective learning strategy to build a latent factor analysis (LFA) model on a high-dimensional and incomplete (HDI) matrix. A particle swarm optimization (PSO) algorithm is commonly adopted…

We propose Intermediate Layer Optimization (ILO), a novel optimization algorithm for solving inverse problems with deep generative models. Instead of optimizing only over the initial latent code, we progressively change the input layer…