Detalhe da pesquisa
1.
Emin: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability.
J Chem Inf Model
; 64(4): 1277-1289, 2024 Feb 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-38359461
2.
2'-O methylation of RNA cap in SARS-CoV-2 captured by serial crystallography.
Proc Natl Acad Sci U S A
; 118(21)2021 05 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-33972410
3.
AL4GAP: Active learning workflow for generating DFT-SCAN accurate machine-learning potentials for combinatorial molten salt mixtures.
J Chem Phys
; 159(2)2023 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37428051
4.
A regional nuclear conflict would compromise global food security.
Proc Natl Acad Sci U S A
; 117(13): 7071-7081, 2020 03 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-32179678
5.
Massive formation of early diagenetic dolomite in the Ediacaran ocean: Constraints on the "dolomite problem".
Proc Natl Acad Sci U S A
; 117(25): 14005-14014, 2020 06 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-32513736
6.
Fixed-target serial crystallography at the Structural Biology Center.
J Synchrotron Radiat
; 29(Pt 5): 1141-1151, 2022 Sep 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-36073872
7.
High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor.
J Chem Inf Model
; 62(1): 116-128, 2022 01 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-34793155
8.
Improving the Accuracy of Composite Methods: A G4MP2 Method with G4-like Accuracy and Implications for Machine Learning.
J Phys Chem A
; 126(27): 4528-4536, 2022 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35786965
9.
Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication-transcription machinery in action.
Int J High Perform Comput Appl
; 36(5-6): 603-623, 2022 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-38464362
10.
Uncertainty-Informed Deep Transfer Learning of Perfluoroalkyl and Polyfluoroalkyl Substance Toxicity.
J Chem Inf Model
; 61(12): 5793-5803, 2021 12 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-34905348
11.
Graph-Based Approaches for Predicting Solvation Energy in Multiple Solvents: Open Datasets and Machine Learning Models.
J Phys Chem A
; 125(27): 5990-5998, 2021 Jul 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-34191512
12.
Open-source Software Sustainability Models: Initial White Paper From the Informatics Technology for Cancer Research Sustainability and Industry Partnership Working Group.
J Med Internet Res
; 23(12): e20028, 2021 12 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-34860667
13.
Exascale applications: skin in the game.
Philos Trans A Math Phys Eng Sci
; 378(2166): 20190056, 2020 Mar 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-31955678
14.
Quantum-Chemically Informed Machine Learning: Prediction of Energies of Organic Molecules with 10 to 14 Non-hydrogen Atoms.
J Phys Chem A
; 124(28): 5804-5811, 2020 Jul 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-32539388
15.
TomoGAN: low-dose synchrotron x-ray tomography with generative adversarial networks: discussion.
J Opt Soc Am A Opt Image Sci Vis
; 37(3): 422-434, 2020 Mar 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-32118926
16.
Sediment source fingerprinting: benchmarking recent outputs, remaining challenges and emerging themes.
J Soils Sediments
; 20(12): 4160-4193, 2020.
Artigo
em Inglês
| MEDLINE | ID: mdl-33239964
17.
Community action on FAIR data will fuel a revolution in materials research.
MRS Bull
; 49(1): 12-16, 2024.
Artigo
em Inglês
| MEDLINE | ID: mdl-38283234
18.
Choosing experiments to accelerate collective discovery.
Proc Natl Acad Sci U S A
; 112(47): 14569-74, 2015 Nov 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-26554009
19.
Evaluating the utility of dynamical downscaling in agricultural impacts projections.
Proc Natl Acad Sci U S A
; 111(24): 8776-81, 2014 Jun 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-24872455
20.
Constraints and potentials of future irrigation water availability on agricultural production under climate change.
Proc Natl Acad Sci U S A
; 111(9): 3239-44, 2014 Mar 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-24344283