相关论文: GraphEBM: Molecular Graph Generation with Energy-B…

State-of-the-art models for 3D molecular generation are based on significant inductive biases, SE(3), permutation equivariance to respect symmetry and graph message-passing networks to capture local chemistry, yet the generated molecules…

In this paper, we propose Multiresolution Equivariant Graph Variational Autoencoders (MGVAE), the first hierarchical generative model to learn and generate graphs in a multiresolution and equivariant manner. At each resolution level, MGVAE…

Interconnected complex systems usually undergo disruptions due to internal uncertainties and external negative impacts such as those caused by harsh operating environments or regional natural disaster events. To maintain the operation of…

We investigate learning the eigenfunctions of evolution operators for time-reversal invariant stochastic processes, a prime example being the Langevin equation used in molecular dynamics. Many physical or chemical processes described by…

Identifying molecules that exhibit some pre-specified properties is a difficult problem to solve. In the last few years, deep generative models have been used for molecule generation. Deep Graph Variational Autoencoders are among the most…

Human emotion is expressed, perceived and captured using a variety of dynamic data modalities, such as speech (verbal), videos (facial expressions) and motion sensors (body gestures). We propose a generalized approach to emotion recognition…

We propose a novel graph-driven generative model, that unifies multiple heterogeneous learning tasks into the same framework. The proposed model is based on the fact that heterogeneous learning tasks, which correspond to different…

Developing new molecular compounds is crucial to address pressing challenges, from health to environmental sustainability. However, exploring the molecular space to discover new molecules is difficult due to the vastness of the space. Here…

Graph convolutional neural networks (GCNN) have been successfully applied to many different graph based learning tasks including node and graph classification, matrix completion, and learning of node embeddings. Despite their impressive…

One of the major prerequisites for any deep learning approach is the availability of large-scale training data. When dealing with scanned document images in real world scenarios, the principal information of its content is stored in the…

Machine learning (ML) methods have drawn significant interest in material design and discovery. Graph neural networks (GNNs), in particular, have demonstrated strong potential for predicting material properties. The present study proposes a…

Inexpensive machine learning potentials are increasingly being used to speed up structural optimization and molecular dynamics simulations of materials by iteratively predicting and applying interatomic forces. In these settings, it is…

Although machine learning has been successfully used to propose novel molecules that satisfy desired properties, it is still challenging to explore a large chemical space efficiently. In this paper, we present a conditional molecular design…

Graphs are a fundamental abstraction for modeling relational data. However, graphs are discrete and combinatorial in nature, and learning representations suitable for machine learning tasks poses statistical and computational challenges. In…

In the present paper we introduce Mobius energy for the embedded graphs and formulate its main properties. This energy is invariant under the action of the group generated by all inversions in three-dimensional real space. We study critical…

Generating graph-structured data is crucial in applications such as molecular generation, knowledge graphs, and network analysis. However, their discrete, unordered nature makes them difficult for traditional generative models, leading to…

Given a set of graphs from some unknown family, we want to generate new graphs from that family. Recent methods use diffusion on either graph embeddings or the discrete space of nodes and edges. However, simple changes to embeddings (say,…

Generative neural networks can produce data samples according to the statistical properties of their training distribution. This feature can be used to test modern computational neuroscience hypotheses suggesting that spontaneous brain…

The adaptive processing of structured data is a long-standing research topic in machine learning that investigates how to automatically learn a mapping from a structured input to outputs of various nature. Recently, there has been an…

We propose a framework using normalizing-flow based models, SELF-Referencing Embedded Strings, and multi-objective optimization that efficiently generates small molecules. With an initial training set of only 100 small molecules, FastFlows…