All Journals
AI for Science
Advanced Search
Home
About
About The Journal
Ethics
Editorial Board
Contact Us
Articles & Issues
Featured Articles
Upcoming
Current Issue
Archive
Special Issues
Publish with Us
Submit an Article
Review for the Journal
Author Guidelines
News
News
Journals
Materials Futures
AI for Science
All
Title
Author
Keyword
Abstract
DOI
Category
Year
Address
Fund
Home
About
About The Journal
Ethics
Editorial Board
Contact Us
Articles & Issues
Featured Articles
Upcoming
Current Issue
Archive
Special Issues
Publish with Us
Submit an Article
Review for the Journal
Author Guidelines
News
News
Online Now
Read More
Beyond accuracy: comprehensive alignment for AI-driven molecular design
Qiang Zhang
,
Xiang Zhuang
,
Chenyi Zhou
,
Yihang Zhu
,
Tong Xu
,
Tianhao Li
,
Dianbo Liu
,
Shengchao Liu
,
Keyan Ding
,
Michael Li
,
Emine Yilmaz
,
Haofen Wang
,
Huajun Chen
2026, 2(2): 023001.
DOI:
10.1088/3050-287X/ae5f37
Abstract
PDF
(
)
Molecular electrostatic potentials from machine learning models for dipole and quadrupole predictions
Kadri Muuga
,
Lisanne Knijff
,
Chao Zhang
2026, 2(2): 025002.
DOI:
10.1088/3050-287X/ae531a
Abstract
PDF
(
)
QCell: comprehensive quantum-mechanical dataset spanning diverse biomolecular fragments
Adil Kabylda
,
Sergio Suárez-Dou
,
Nils Davoine
,
Florian N Brünig
,
Alexandre Tkatchenko
2026, 2(2): 025003.
DOI:
10.1088/3050-287X/ae5267
Abstract
PDF
(
)
Neural-network analysis of CO adlayer structures and lateral interactions on transition metal surfaces
Bart Klumpers
,
Emiel J M Hensen
,
Ivo A W Filot
2026, 2(2): 025001.
DOI:
10.1088/3050-287X/ae531b
Abstract
PDF
(
)
Featured Articles
Upcoming
Read More
Read More
Most Read
Most Cited
Most Downloaded
Read More
Read More
Read More
Archive
Read More
News
Conferences
Jobs
Read More
Read More
Read More
×
Close
Export File
Citation
Format
RIS(for EndNote,Reference Manager,ProCite)
BibTex
Txt
EndNote
Content
Citation Only
Citation and Abstract
×
Close
Citation