相关论文: Active Learning Enables Extrapolation in Molecular…

This paper addresses the problem of active learning of a multi-output Gaussian process (MOGP) model representing multiple types of coexisting correlated environmental phenomena. In contrast to existing works, our active learning problem…

The problem of molecular generation has received significant attention recently. Existing methods are typically based on deep neural networks and require training on large datasets with tens of thousands of samples. In practice, however,…

Molecule generation is central to a variety of applications. Current attention has been paid to approaching the generation task as subgraph prediction and assembling. Nevertheless, these methods usually rely on hand-crafted or external…

Machine learning models are widely regarded as a way forward to tackle multi-query challenges that arise once expensive black-box simulations such as computational fluid dynamics are investigated. However, ensuring the desired level of…

The problem of learning the structure of a high dimensional graphical model from data has received considerable attention in recent years. In many applications such as sensor networks and proteomics it is often expensive to obtain samples…

Understanding molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated time scales. Conventional molecular dynamics simulations provide atomistic resolution, but their femtosecond time…

Deep neural networks achieve superior performance for learning from independent and identically distributed (i.i.d.) data. However, their performance deteriorates significantly when handling out-of-distribution (OoD) data, where the…

The inverse design of molecules has challenged chemists for decades. In the past years, machine learning and artificial intelligence have emerged as new tools to generate molecules tailoring desired properties, but with the limit of relying…

Generative deep learning systems offer powerful tools for artefact generation, given their ability to model distributions of data and generate high-fidelity results. In the context of computational creativity, however, a major shortcoming…

Generative models for molecules have shown considerable promise for use in computational chemistry, but remain difficult to use for non-experts. For this reason, we introduce open-source infrastructure for easily building generative…

By linking conceptual theories with observed data, generative models can support reasoning in complex situations. They have come to play a central role both within and beyond statistics, providing the basis for power analysis in molecular…

We explore a data-driven approach for learning to optimize neural networks. We construct a dataset of neural network checkpoints and train a generative model on the parameters. In particular, our model is a conditional diffusion transformer…

Adequate sampling space coverage is the keystone to effectively train trustworthy Machine Learning models. Unfortunately, real data do carry several inherent risks due to the many potential biases they exhibit when gathered without a proper…

This paper introduces an active learning approach to the fitting of machine learning interatomic potentials. Our approach is based on the D-optimality criterion for selecting atomic configurations on which the potential is fitted. It is…

In quantum many-body systems, measurements can induce qualitative new features, but their simulation is hindered by the exponential complexity involved in sampling the measurement results. We propose to use machine learning to assist the…

The costly human effort required to prepare the training data of machine learning (ML) models hinders their practical development and usage in software engineering (ML4Code), especially for those with limited budgets. Therefore, efficiently…

Modern generative machine learning models demonstrate surprising ability to create realistic outputs far beyond their training data, such as photorealistic artwork, accurate protein structures, or conversational text. These successes…

Key objectives in conditional molecular generation include ensuring chemical validity, aligning generated molecules with target properties, promoting structural diversity, and enabling efficient sampling for discovery. Recent advances in…

Quantum machine learning, as an extension of classical machine learning that harnesses quantum mechanics, facilitates effiient learning from data encoded in quantum states. Training a quantum neural network typically demands a substantial…

Active learning is relevant and challenging for high-dimensional regression models when the annotation of the samples is expensive. Yet most of the existing sampling methods cannot be applied to large-scale problems, consuming too much time…