Zobrazeno 1 - 10
of 38
pro vyhledávání: '"Raghunathan Ramakrishnan"'
Publikováno v:
CHIMIA, Vol 69, Iss 4 (2015)
We introduce property-independent kernels for machine learning models of arbitrarily many molecular properties. The kernels encode molecular structures for training sets of varying size, as well as similarity measures sufficiently diffuse in chemical
Externí odkaz:
https://doaj.org/article/d3c780bce75f4645bc989ac2f7f6527f
Publikováno v:
The Journal of Physical Chemistry B. 127:648-660
Intramolecular ion-pair interactions yield shape and functionality to many molecules. With proper orientation, these interactions overcome steric factors and are responsible for the compact structures of several peptides. In this study, we present a
The assignment of the exact features of the melanin spectra has been challenging---due to its extreme heterogeneity. Melanin in biologically active form does not have a single structure but a heterogeneous ensemble of compositionally diverse structur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b726d63b02c73b197a7fef08263ef159
https://doi.org/10.26434/chemrxiv-2023-tpw0p
https://doi.org/10.26434/chemrxiv-2023-tpw0p
Publikováno v:
Digital Discovery. 1:689-702
We present electronic ground and excited state properties of a new chemical space dataset, and suggest a strategy for efficient machine learning modeling of electronic spectral intensities.
Publikováno v:
Chemical Science
A key challenge in automated chemical compound space explorations is ensuring veracity in minimum energy geometries—to preserve intended bonding connectivities. We discuss an iterative high-throughput workflow for connectivity preserving geometry o
Publikováno v:
The Journal of chemical physics. 155(24)
Derivatives of BODIPY are popular fluorophores due to their synthetic feasibility, structural rigidity, high quantum yield, and tunable spectroscopic properties. While the characteristic absorption maximum of BODIPY is at 2.5 eV, combinations of func
Derivatives of BODIPY are popular fluorophores due to their synthetic feasibility, structural rigidity, high quantum yield, and tunable spectroscopic properties. While the characteristic absorption maximum of BODIPY is at 2.5 eV, combinations of func
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::05a66fc3947540be4ff67ca2aaa86315
http://arxiv.org/abs/2110.05414
http://arxiv.org/abs/2110.05414
We accelerate the G4(MP2) composite model by fine-tuning the individual steps using resolution-of-identity and domain‐based local pair‐natural orbitals. The new variant, G4(MP2)-XP, has a low prediction error when tested on 1694 benchmark molecul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2e115677359e555c6f62a651c11e76b8
https://doi.org/10.26434/chemrxiv.14524890
https://doi.org/10.26434/chemrxiv.14524890
Publikováno v:
The Journal of chemical physics. 154(4)
First-principles calculation of the standard formation enthalpy, ΔHf° (298 K), in such a large scale as required by chemical space explorations, is amenable only with density functional approximations (DFAs) and certain composite wave function theo
Crystal structures connected by continuous phase transitions are linked through mathematical relations between crystallographic groups and their subgroups. In the present study, we introduce group-subgroup machine learning (GS-ML) and show that inclu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f51743fb367c8f9045a68433f6b008bd
http://arxiv.org/abs/2012.15619
http://arxiv.org/abs/2012.15619