相关论文: $\mathsf{G^2Retro}$ as a Two-Step Graph Generative…

Transformer is eminently suitable for auto-regressive image synthesis which predicts discrete value from the past values recursively to make up full image. Especially, combined with vector quantised latent representation, the…

This work presents the use of graph learning for the prediction of multi-step experimental outcomes for applications across experimental research, including material science, chemistry, and biology. The viability of geometric learning for…

We propose a novel two-stage Gene Set Gibbs Sampling (GSGS) framework, to reverse engineer signaling pathways from gene sets inferred from molecular profiling data. We hypothesize that signaling pathways are structurally an ensemble of…

Relational databases are extensively utilized in a variety of modern information system applications, and they always carry valuable data patterns. There are a huge number of data mining or machine learning tasks conducted on relational…

Statistical generative models for molecular graphs attract attention from many researchers from the fields of bio- and chemo-informatics. Among these models, invertible flow-based approaches are not fully explored yet. In this paper, we…

A tight and consistent link between resolutions is crucial to further expand the impact of multiscale modeling for complex materials. We herein tackle the generation of condensed molecular structures as a refinement -- backmapping -- of a…

Score-based models have recently been introduced as a richer framework to model distributions in high dimensions and are generally more suitable for generative tasks. In score-based models, a generative task is formulated using a parametric…

Generative adversarial networks (GANs) learn a deep generative model that is able to synthesise novel, high-dimensional data samples. New data samples are synthesised by passing latent samples, drawn from a chosen prior distribution,…

Mapping the chemical reaction pathways and their corresponding activation barriers is a significant challenge in molecular simulation. Given the inherent complexities of 3D atomic geometries, even generating an initial guess of these paths…

Relational inference aims to identify interactions between parts of a dynamical system from the observed dynamics. Current state-of-the-art methods fit the dynamics with a graph neural network (GNN) on a learnable graph. They use one-step…

The computational prediction of atomistic structure is a long-standing problem in physics, chemistry, materials, and biology. Within conventional force-field or {\em ab initio} calculations, structure is determined through energy…

Synthesizability in small molecule generative design remains a bottleneck. Existing works that do consider synthesizability can output predicted synthesis routes for generated molecules. However, there has been minimal attention in…

Accurately predicting chemical reaction outcomes and potential byproducts is a fundamental task of modern chemistry, enabling the efficient design of synthetic pathways and driving progress in chemical science. Reaction mechanism, which…

Generative Flow Networks (GFlowNets) learn to sample diverse candidates in proportion to a reward function, making them well-suited for scientific discovery, where exploring multiple promising solutions is crucial. Further extending…

Predictive materials synthesis is the primary bottleneck in realizing new functional and quantum materials. Strategies for synthesis of promising materials are currently identified by time-consuming trial and error approaches and there are…

Deep generative models produce data according to a learned representation, e.g. diffusion models, through a process of approximation computing possible samples. Approximation can be understood as reconstruction and the large datasets used…

A new approach to the design of graded Photonic Crystals (GPCs) devices is proposed by exploiting the inverse scattering framework as a synthesis tool. The introduced general methodology can be applied to arbitrary far-field specifications,…

The synthesis of a metasurface exhibiting a specific set of desired scattering properties is a time-consuming and resource-demanding process, which conventionally relies on many cycles of full-wave simulations. It requires an experienced…

In machine learning and molecular design, there exist two approaches: discriminative and generative. In the discriminative approach dubbed forward design, the goal is to map a set of features/molecules to their respective electronics…

Existing two-stage Scene Graph Generation (SGG) frameworks typically incorporate a detector to extract relationship features and a classifier to categorize these relationships; therefore, the training paradigm follows a causal chain…