Detalhe da pesquisa
1.
Interpreting machine learning models to investigate circadian regulation and facilitate exploration of clock function.
Proc Natl Acad Sci U S A
; 118(32)2021 08 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-34353905
2.
Bayesian Self-Optimization for Telescoped Continuous Flow Synthesis.
Angew Chem Int Ed Engl
; 62(3): e202214511, 2023 01 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-36346840
3.
Roughness of Molecular Property Landscapes and Its Impact on Modellability.
J Chem Inf Model
; 62(19): 4660-4671, 2022 10 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-36112568
4.
Self-Focusing Virtual Screening with Active Design Space Pruning.
J Chem Inf Model
; 62(16): 3854-3862, 2022 08 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-35938299
5.
Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks.
Phys Chem Chem Phys
; 22(23): 13041-13048, 2020 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32478374
6.
Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields.
J Chem Inf Model
; 59(10): 4278-4288, 2019 10 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31549507
7.
Accelerating molecular discovery through data and physical sciences: Applications to peptide-membrane interactions.
J Chem Phys
; 148(24): 241744, 2018 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29960328
8.
Controlling the crystallization of porous organic cages: molecular analogs of isoreticular frameworks using shape-specific directing solvents.
J Am Chem Soc
; 136(4): 1438-48, 2014 Jan 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-24410310
9.
Advancing biomolecular simulation through exascale HPC, AI and quantum computing.
Curr Opin Struct Biol
; 87: 102826, 2024 May 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-38733863
10.
Sequential closed-loop Bayesian optimization as a guide for organic molecular metallophotocatalyst formulation discovery.
Nat Chem
; 2024 Jun 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-38862641
11.
In silico design of supramolecules from their precursors: odd-even effects in cage-forming reactions.
J Am Chem Soc
; 135(25): 9307-10, 2013 Jun 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-23745577
12.
Combining explainable machine learning, demographic and multi-omic data to inform precision medicine strategies for inflammatory bowel disease.
PLoS One
; 17(2): e0263248, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-35196350
13.
Accelerating computational discovery of porous solids through improved navigation of energy-structure-function maps.
Sci Adv
; 7(33)2021 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-34389543
14.
Explainable AI reveals changes in skin microbiome composition linked to phenotypic differences.
Sci Rep
; 11(1): 4565, 2021 02 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-33633172
15.
Using human in vitro transcriptome analysis to build trustworthy machine learning models for prediction of animal drug toxicity.
Sci Rep
; 10(1): 9522, 2020 06 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-32533004
16.
Streaming histogram sketching for rapid microbiome analytics.
Microbiome
; 7(1): 40, 2019 03 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-30878035
17.
An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics.
Acta Crystallogr B Struct Sci Cryst Eng Mater
; 72(Pt 4): 477-87, 2016 08 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-27484370
18.
The Harvard organic photovoltaic dataset.
Sci Data
; 3: 160086, 2016 Sep 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-27676312