A locally-built, LLM-digested index of recent arXiv papers in quant finance, geometry/topology, and statistical ML — keyword search served straight from SQLite on this machine.
SMILES Transformer learns molecular fingerprints for drug discovery.
Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications. However, fingerprint representations necessarily emphasize particular aspects of the molecular structure while ignoring others, rather than allowing the model to make data-d…
We introduce a convolutional neural network that operates directly on graphs. These networks allow end-to-end learning of prediction pipelines whose inputs are graphs of arbitrary size and shape. The architecture we present generalizes standard molecular feature extraction methods based on circular fingerprints. We sho…
Selective prediction framework reduces errors in molecular structure identification from MS/MS.
Fragment-based autoencoder improves molecule screening with little data.
Study compares GNNs and classical molecular featurisations for molecular property and cliff prediction.
Chemical autoencoders are attractive models as they combine chemical space navigation with possibilities for de-novo molecule generation in areas of interest. This enables them to produce focused chemical libraries around a single lead compound for employment early in a drug discovery project. Here it is shown that the…
XIMP improves molecular property prediction by integrating multiple graph representations.
Timely assessment of compound toxicity is one of the biggest challenges facing the pharmaceutical industry today. A significant proportion of compounds identified as potential leads are ultimately discarded due to the toxicity they induce. In this paper, we propose a novel machine learning approach for the prediction o…
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 fingerprints or expert-crafted descriptors, and graph convolutional neural networks that…
PS-VAE extracts multi-parameter MRI biomarkers with uncertainty quantification.
Proposes a multi-view architecture for drug-target interaction prediction.
Due to its high computational speed and accuracy compared to ab-initio quantum chemistry and forcefield modeling, the prediction of molecular properties using machine learning has received great attention in the fields of materials design and drug discovery. A main ingredient required for machine learning is a training…
CardiGraphormer uses SSL and GNNs to improve drug discovery.
The Absorption, Distribution, Metabolism, Elimination, and Toxicity (ADMET) properties of drug candidates are estimated to account for up to 50% of all clinical trial failures. Predicting ADMET properties has therefore been of great interest to the cheminformatics and medicinal chemistry communities in recent decades. …
In the last few years, we have seen the transformative impact of deep learning in many applications, particularly in speech recognition and computer vision. Inspired by Google's Inception-ResNet deep convolutional neural network (CNN) for image classification, we have developed "Chemception", a deep CNN for the predict…
AGML model improves indoor localization with sparse fingerprints using meta-learning and graph neural networks.
AI and HPC help screen millions of molecules for SARS-CoV-2 treatments.
QSAR models struggle to predict activity cliffs, but graph isomorphism features improve AC-sensitivity.
Recent advances in learning Deep Neural Network (DNN) architectures have received a great deal of attention due to their ability to outperform state-of-the-art classifiers across a wide range of applications, with little or no feature engineering. In this paper, we broadly study the applicability of deep learning to we…
KANEL combines models for early hit enrichment in virtual screening.
Most existing fingerprints-based indoor localization approaches are based on some single fingerprints, such as received signal strength (RSS), channel impulse response (CIR), and signal subspace. However, the localization accuracy obtained by the single fingerprint approach is rather susceptible to the changing environ…
AMPL is a new software pipeline for drug discovery models.
BrainSurfCNN predicts task contrasts from resting-state fingerprints, improving accuracy over baseline.
The fingerprint classification problem is to sort fingerprints into pre-determined groups, such as arch, loop, and whorl. It was asserted in the literature that minutiae points, which are commonly used for fingerprint matching, are not useful for classification. We show that, to the contrary, near state-of-the-art clas…
A "wireless fingerprint" which exploits hardware imperfections unique to each device is a potentially powerful tool for wireless security. Such a fingerprint should be able to distinguish between devices sending the same message, and should be robust against standard spoofing techniques. Since the information in wirele…
Indoor localization based on SIngle Of Fingerprint (SIOF) is rather susceptible to the changing environment, multipath, and non-line-of-sight (NLOS) propagation. Building SIOF is also a very time-consuming process. Recently, we first proposed a GrOup Of Fingerprints (GOOF) to improve the localization accuracy and reduc…
Fingerprint deep neural networks by conferrable adversarial examples.
A new ML framework for RF fingerprinting across various applications.
Graph convolutional network (GCN) is generalization of convolutional neural network (CNN) to work with arbitrarily structured graphs. A binary adjacency matrix is commonly used in training a GCN. Recently, the attention mechanism allows the network to learn a dynamic and adaptive aggregation of the neighborhood. We pro…
Indoor localization is a supporting technology for a broadening range of pervasive wireless applications. One promis- ing approach is to locate users with radio frequency fingerprints. However, its wide adoption in real-world systems is challenged by the time- and manpower-consuming site survey process, which builds a …
The existing automatic fingerprint verification methods are designed to work under the assumption that the same sensor is installed for enrollment and authentication (regular matching). There is a remarkable decrease in efficiency when one type of contact-based sensor is employed for enrolment and another type of conta…
Lots of learning tasks require dealing with graph data which contains rich relation information among elements. Modeling physics systems, learning molecular fingerprints, predicting protein interface, and classifying diseases demand a model to learn from graph inputs. In other domains such as learning from non-structur…
For quantitative structure-property relationship (QSPR) studies in chemoinformatics, it is important to get interpretable relationship between chemical properties and chemical features. However, the predictive power and interpretability of QSPR models are usually two different objectives that are difficult to achieve s…
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 have a sparse structure which can be efficiently learned by CNNs for positioning …
Deep learning models can learn confounding factors instead of device fingerprints in wireless signals.
In our study, we demonstrate the synergy effect between convolutional neural networks and the multiplicity of SMILES. The model we propose, the so-called Convolutional Neural Fingerprint (CNF) model, reaches the accuracy of traditional descriptors such as Dragon (Mauri et al. [22]), RDKit (Landrum [18]), CDK2 (Willigha…
CMDRNN predicts user location using WiFi fingerprints with deep learning.
This paper introduces a new method to evaluate multiple policies simultaneously.
Paper presents a new method to detect process differences at the trace level using mutual fingerprints.
Audio fingerprinting, also named as audio hashing, has been well-known as a powerful technique to perform audio identification and synchronization. It basically involves two major steps: fingerprint (voice pattern) design and matching search. While the first step concerns the derivation of a robust and compact audio si…
Two deep learning models improve indoor location prediction from WiFi fingerprints.
Lower bounds on private estimation of Gaussian covariance matrices.
Python package for SPD matrix distances, reproducible and extensible.
Current popular methods for Magnetic Resonance Fingerprint (MRF) recovery are bottlenecked by the heavy storage and computation requirements of a dictionary-matching (DM) step due to the growing size and complexity of the fingerprint dictionaries in multi-parametric quantitative MRI applications. In this paper we study…
Policy gradient methods ignore the potential value of adjusting environment variables: unobservable state features that are randomly determined by the environment in a physical setting, but are controllable in a simulator. This can lead to slow learning, or convergence to suboptimal policies, if the environment variabl…
Transformer models show distinct spectral fingerprints under voice changes.
Symmetry-electronic fingerprints reveal competing magnetic phases in two-dimensional materials.