相关论文: Constructing and Compressing Global Moment Descrip…

Uncertain information is commonplace in real-world data management scenarios. The ability to represent large sets of possible instances (worlds) while supporting efficient storage and processing is an important challenge in this context.…

Point cloud based place recognition is still an open issue due to the difficulty in extracting local features from the raw 3D point cloud and generating the global descriptor, and it's even harder in the large-scale dynamic environments. In…

Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…

Topology optimization enables the automated design of efficient structures by optimally distributing material within a defined domain. However, traditional gradient-based methods often scale poorly with increasing resolution and…

Unsupervised anomaly detection (UAD) has been widely implemented in industrial and medical applications, which reduces the cost of manual annotation and improves efficiency in disease diagnosis. Recently, deep auto-encoder with its variants…

In this paper we propose a unified framework for structured prediction with latent variables which includes hidden conditional random fields and latent structured support vector machines as special cases. We describe a local entropy…

Predicting bioactivity and physical properties of molecules is a longstanding challenge in drug design. Most approaches use molecular descriptors based on a 2D representation of molecules as a graph of atoms and bonds, abstracting away the…

The success of large-scale pretraining in NLP and computer vision has catalyzed growing efforts to develop analogous foundation models for the physical sciences. However, pretraining strategies using atomistic data remain underexplored. To…

Boolean tensor has been broadly utilized in representing high dimensional logical data collected on spatial, temporal and/or other relational domains. Boolean Tensor Decomposition (BTD) factorizes a binary tensor into the Boolean sum of…

Equation discovery is aimed at directly extracting physical laws from data and has emerged as a pivotal research domain. Previous methods based on symbolic mathematics have achieved substantial advancements, but often require the design of…

The representation of atomic configurations for machine learning models has led to the development of numerous descriptors, often to describe the local environment of atoms. However, many of these representations are incomplete and/or…

We demonstrate a machine learning approach designed to extract hidden chemistry/physics to facilitate new materials discovery. In particular, we propose a novel method for learning latent knowledge from material structure data in which…

Battery management systems may rely on mathematical models to provide higher performance than standard charging protocols. Electrochemical models allow us to capture the phenomena occurring inside a lithium-ion cell and therefore, could be…

Inspired by the success of deep learning techniques in the physical and chemical sciences, we apply a modification of an autoencoder type deep neural network to the task of dimension reduction of molecular dynamics data. We can show that…

Autoencoders are neural network formulations where the input and output of the network are identical and the goal is to identify the hidden representation in the provided datasets. Generally, autoencoders project the data nonlinearly onto a…

Deep learning approaches to natural language processing have made great strides in recent years. While these models produce symbols that convey vast amounts of diverse knowledge, it is unclear how such symbols are grounded in data from the…

Solving parametric partial differential equations (PDEs) presents significant challenges for data-driven methods due to the sensitivity of spatio-temporal dynamics to variations in PDE parameters. Machine learning approaches often struggle…

Implicit reconstruction of ESDF (Euclidean Signed Distance Field) involves training a neural network to regress the signed distance from any point to the nearest obstacle, which has the advantages of lightweight storage and continuous…

We propose an efficient computational methodology for predicting the synthesizability of high entropy oxides (HEOs) in a large space of possible candidate compounds. HEOs are a growing field with an enormous potential chemical composition…

Machine learning interatomic potentials (MLIPs) enables molecular dynamics (MD) simulations with ab initio accuracy and has been applied to various fields of physical science. However, the performance and transferability of MLIPs are…