相关论文: Active Learning Enables Extrapolation in Molecular…

Diffusion models are powerful generative models that achieve state-of-the-art performance in image synthesis. However, training them demands substantial amounts of data and computational resources. Continual learning would allow for…

In the past decade, Artificial Intelligence driven drug design and discovery has been a hot research topic, where an important branch is molecule generation by generative models, from GAN-based models and VAE-based models to the latest…

Datasets often incorporate various functional patterns related to different aspects or regimes, which are typically not equally present throughout the dataset. We propose a novel, general-purpose partitioning algorithm that utilizes…

Recent advancements in machine learning have showcased its potential to significantly accelerate the discovery of new materials. Central to this progress is the development of rapidly computable property predictors, enabling the…

Designing molecular structures with desired chemical properties is an essential task in drug discovery and material design. However, finding molecules with the optimized desired properties is still a challenging task due to combinatorial…

Traditional molecule generation methods often rely on sequence- or graph-based representations, which can limit their expressive power or require complex permutation-equivariant architectures. This paper introduces a novel paradigm for…

Generative modeling, which learns joint probability distribution from data and generates samples according to it, is an important task in machine learning and artificial intelligence. Inspired by probabilistic interpretation of quantum…

Recently, molecule generation using deep learning has been actively investigated in drug discovery. In this field, Transformer and VAE are widely used as powerful models, but they are rarely used in combination due to structural and…

The goal of generative machine learning is to model the probability distribution underlying a given data set. This probability distribution helps to characterize the generation process of the data samples. While classical generative machine…

In this paper, we propose a novel sequential data-driven method for dealing with equilibrium based chemical simulations, which can be seen as a specific machine learning approach called active learning. The underlying idea of our approach…

Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…

A specific challenge with deep learning approaches for molecule generation is generating both syntactically valid and chemically plausible molecular string representations. To address this, we propose a novel generative latent-variable…

An emulator is a fast-to-evaluate statistical approximation of a detailed mathematical model (simulator). When used in lieu of simulators, emulators can expedite tasks that require many repeated evaluations, such as sensitivity analyses,…

Continual learning is essential for real-world deployment when there is a need to quickly adapt the model to new tasks without forgetting knowledge of old tasks. Existing work on continual sequence generation either always reuses existing…

Deep generative modeling to stochastically design small molecules is an emerging technology for accelerating drug discovery and development. However, one major issue in molecular generative models is their lower frequency of drug-like…

Generating molecules that bind to specific proteins is an important but challenging task in drug discovery. Previous works usually generate atoms in an auto-regressive way, where element types and 3D coordinates of atoms are generated one…

Kernel continual learning by \citet{derakhshani2021kernel} has recently emerged as a strong continual learner due to its non-parametric ability to tackle task interference and catastrophic forgetting. Unfortunately its success comes at the…

3D generative models have shown significant promise in structure-based drug design (SBDD), particularly in discovering ligands tailored to specific target binding sites. Existing algorithms often focus primarily on ligand-target binding,…

Generating novel drug molecules with desired biological properties is a time consuming and complex task. Conditional generative adversarial models have recently been proposed as promising approaches for de novo drug design. In this paper,…

Active learning strategies respond to the costly labelling task in a supervised classification by selecting the most useful unlabelled examples in training a predictive model. Many conventional active learning algorithms focus on refining…