Nature Search

TopEC: prediction of Enzyme Commission classes by 3D graph neural networks and localized 3D protein descriptor

TopEC, a 3D graph neural network, predicts enzyme functions from local structural features achieving high accuracy (F-score: 0.72) across >800 Enzyme Commission classes. It is robust to binding site variability and learns from biochemical properties.

Karel van der Weg
Erinc Merdivan
Holger Gohlke
ResearchOpen Access20 Mar 2025
Nature Communications

Volume: 16, P: 1-16
Reward prediction error neurons implement an efficient code for reward

This theoretical study shows that dopaminergic reward prediction error neurons encode experienced rewards efficiently, which explains four major aspects of the neural population. This efficient code can be learned with local updates for each neuron.

Heiko H. Schütt
Dongjae Kim
Wei Ji Ma
Research19 Jun 2024
Nature Neuroscience

Volume: 27, P: 1333-1339
Coccospheres and Rhabdospheres

GEORGE MURRAY
V. H. BLACKMAN
Editorial01 Apr 1897
Nature

Volume: 55, P: 510-511
Pretrained E(3)-equivariant message-passing neural networks with multi-level representations for organic molecule spectra prediction

Yuzhi Xu
Daqian Bian
Tong Zhu
ResearchOpen Access01 Jul 2025
npj Computational Materials

Volume: 11, P: 1-10
Theory of Coulomb drag in spatially inhomogeneous 2D materials

An understanding of the interlayer electronic interactions in two dimensional heterostructures is required to advance their potential applications in low-power electronics. The authors develop a transport theory incorporating charge inhomogeneities in order to explain the behavior of Coulomb drag observed experimentally in double layer heterostructures.

Derek Y. H. Ho
Indra Yudhistira
Shaffique Adam
ResearchOpen Access27 Jul 2018
Communications Physics

Volume: 1, P: 1-9
Identification of genetic elements in metabolism by high-throughput mouse phenotyping

The genetic basis of metabolic diseases is incompletely understood. Here, by high-throughput phenotyping of 2,016 knockout mouse strains, Rozman and colleagues identify candidate metabolic genes, many of which are associated with unexplored regulatory gene networks and metabolic traits in human GWAS.

Jan Rozman
Birgit Rathkolb
Martin Hrabe de Angelis
ResearchOpen Access18 Jan 2018
Nature Communications

Volume: 9, P: 1-16
Protein–ligand data at scale to support machine learning

Target 2035 aims to develop a potent and selective pharmacological modulator for every human protein by 2035 with the results made publicly available. This Roadmap article sets out how that will be achieved.

Aled M. Edwards
Dafydd R. Owen
Suzanne Ackloo
Reviews23 Jul 2025
Nature Reviews Chemistry

Volume: 9, P: 634-645
The phylogeography and incidence of multi-drug resistant typhoid fever in sub-Saharan Africa

Typhoid fever is caused by the bacterium Salmonella Typhi. Here, Park et al. analyse the genomes of 249 S. Typhi isolates from 11 sub-Saharan African countries, identifying genes and plasmids associated with antibiotic resistance and showing that multi-drug resistance is highly pervasive in sub-Saharan Africa.

Se Eun Park
Duy Thanh Pham
Stephen Baker
ResearchOpen Access30 Nov 2018
Nature Communications

Volume: 9, P: 1-10
Machine-learned approximations to Density Functional Theory Hamiltonians

Ganesh Hegde
R. Chris Bowen
ResearchOpen Access15 Feb 2017
Scientific Reports

Volume: 7, P: 1-11
Hypokalemia, a Factor Influencing Renal Bicarbonate Reabsorption: Continued Studies on the Regulatory Mechanisms Governing Renal Handling of Acid-Base in Children

O Oetliker
S Schultz
E Rossi
Research01 Nov 1971
Pediatric Research

Volume: 5, P: 618-625
Sparse representation for machine learning the properties of defects in 2D materials

Nikita Kazeev
Abdalaziz Rashid Al-Maeeni
Andrey Ustyuzhanin
ResearchOpen Access26 Jun 2023
npj Computational Materials

Volume: 9, P: 1-10
Searchers adjust their eye-movement dynamics to target characteristics in natural scenes

Lars O. M. Rothkegel
Heiko H. Schütt
Ralf Engbert
ResearchOpen Access07 Feb 2019
Scientific Reports

Volume: 9, P: 1-12
Using deep neural networks as a guide for modeling human planning

Ionatan Kuperwajs
Heiko H. Schütt
Wei Ji Ma
ResearchOpen Access20 Nov 2023
Scientific Reports

Volume: 13, P: 1-11
Failure of anti-infective mouth rinses and concomitant antibiotic prophylaxis to decrease oral mucosal colonization in autologous stem cell transplantation

H Lövenich
H Schütt-Gerowitt
O A Cornely
Research04 Apr 2005
Bone Marrow Transplantation

Volume: 35, P: 997-1001
Heat sensitivity of first host and cercariae may restrict parasite transmission in a warming sea

Dakeishla M. Díaz-Morales
Claudia Bommarito
Bernd Sures
ResearchOpen Access21 Jan 2022
Scientific Reports

Volume: 12, P: 1-15
Magic-angle semimetals

Yixing Fu
Elio J. König
Jedediah H. Pixley
ResearchOpen Access06 Oct 2020
npj Quantum Materials

Volume: 5, P: 1-8
In vivo optical mapping of epileptic foci and surround inhibition in ferret cerebral cortex

Theodore H. Schwartz
Tobias Bonhoeffer
Advertorial01 Sept 2001
Nature Medicine

Volume: 7, P: 1063-1067
Effects of seasonality and previous logging on faecal helminth-microbiota associations in wild lemurs

I. I. de Winter
A. Umanets
H. Smidt
ResearchOpen Access08 Oct 2020
Scientific Reports

Volume: 10, P: 1-16

Search

TopEC: prediction of Enzyme Commission classes by 3D graph neural networks and localized 3D protein descriptor

Reward prediction error neurons implement an efficient code for reward

Coccospheres and Rhabdospheres

Pretrained E(3)-equivariant message-passing neural networks with multi-level representations for organic molecule spectra prediction

Theory of Coulomb drag in spatially inhomogeneous 2D materials

Identification of genetic elements in metabolism by high-throughput mouse phenotyping

Protein–ligand data at scale to support machine learning

The phylogeography and incidence of multi-drug resistant typhoid fever in sub-Saharan Africa

Machine-learned approximations to Density Functional Theory Hamiltonians

Hypokalemia, a Factor Influencing Renal Bicarbonate Reabsorption: Continued Studies on the Regulatory Mechanisms Governing Renal Handling of Acid-Base in Children

Sparse representation for machine learning the properties of defects in 2D materials

Searchers adjust their eye-movement dynamics to target characteristics in natural scenes

Using deep neural networks as a guide for modeling human planning

Failure of anti-infective mouth rinses and concomitant antibiotic prophylaxis to decrease oral mucosal colonization in autologous stem cell transplantation

Heat sensitivity of first host and cercariae may restrict parasite transmission in a warming sea

Magic-angle semimetals

In vivo optical mapping of epileptic foci and surround inhibition in ferret cerebral cortex

Effects of seasonality and previous logging on faecal helminth-microbiota associations in wild lemurs

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