相关论文: Coarse-Grained Configurational Polymer Fingerprint…

Synthetic polymers are versatile and widely used materials. Similar to small organic molecules, a large chemical space of such materials is hypothetically accessible. Computational property prediction and virtual screening can accelerate…

Climate change detection and attribution play a central role in establishing the causal influence of human activities on global warming. The dominant framework, optimal fingerprinting, is a linear errors-in-variables model in which each…

Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular…

While investigating methods to predict small molecule potencies, we found random forests or support vector machines paired with extended-connectivity fingerprints (ECFP) consistently outperformed recently developed methods. A detailed…

Wireless fingerprinting refers to a device identification method leveraging hardware imperfections and wireless channel variations as signatures. Beyond physical layer characteristics, recent studies demonstrated that user behaviors could…

We introduce a fingerprint representation of molecules based on a Fourier series of atomic radial distribution functions. This fingerprint is unique (except for chirality), continuous, and differentiable with respect to atomic coordinates…

Measuring similarities/dissimilarities between atomic structures is important for the exploration of potential energy landscapes. However, the cell vectors together with the coordinates of the atoms, which are generally used to describe…

We propose a machine learning pipeline for forensic shoeprint pattern matching that improves on the accuracy and generalisability of existing methods. We extract 2D coordinates from shoeprint scans using edge detection and align the two…

In order to characterize molecular structures we introduce configurational fingerprint vectors which are counterparts of quantities used experimentally to identify structures. The Euclidean distance between the configurational fingerprint…

Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…

A novel framework has recently been proposed for designing the molecular structure of chemical compounds with a desired chemical property using both artificial neural networks and mixed integer linear programming. In this paper, we design a…

Palmprint recognition is a secure and privacy-friendly method of biometric identification. One of the major challenges to improve palmprint recognition accuracy is the scarcity of palmprint data. Recently, a popular line of research…

A very active area of materials research is to devise methods that use machine learning to automatically extract predictive models from existing materials data. While prior examples have demonstrated successful models for some applications,…

The tools and technology that are currently used to analyze chemical compound structures that identify polymer types in microplastics are not well-calibrated for environmentally weathered microplastics. Microplastics that have been degraded…

This paper provides an initial investigation on the application of convolutional neural networks (CNNs) for fingerprint-based positioning using measured massive MIMO channels. When represented in appropriate domains, massive MIMO channels…

This paper presents an effective method for fingerprint classification using data mining approach. Initially, it generates a numeric code sequence for each fingerprint image based on the ridge flow patterns. Then for each class, a seed is…

Increasing the efficiency of materials design and discovery remains a significant challenge, especially given the prohibitively large size of chemical compound space. The use of a chemically transferable coarse-grained model enables…

With recent progress in deep generative models, the problem of identifying synthetic data and comparing their underlying generative processes has become an imperative task for various reasons, including fighting visual misinformation and…

We propose a novel molecular fingerprint-based variational autoencoder applied for molecular generation on real-world drug molecules. We define more suitable and pharma-relevant baseline metrics and tests, focusing on the generation of…

Classical physical modelling with associated numerical simulation (model-based), and prognostic methods based on the analysis of large amounts of data (data-driven) are the two most common methods used for the mapping of complex physical…