53 research outputs found
MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design
No full text<p>This repository contains:</p>
<ul>
<li>bw_db.tar.gz: the preprocessed BW-DB dataset</li>
<li>pretrained.tar.gz: pretrained building block encoder and CG diffusion models</li>
<li>bb_emb_space.tar.gz: the building block embedding space</li>
</ul>
<p>described in the paper: "MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design."</p>
<p>paper: https://arxiv.org/abs/2310.10732</p>
<p>code: https://github.com/microsoft/MOFDiff</p>
<p>If you find this repository useful, please consider reference in your paper:</p>
<pre><code>@inproceedings{
fu2024mofdiff,
title={{MOFD}iff: Coarse-grained Diffusion for Metal-Organic Framework Design},
author={Xiang Fu and Tian Xie and Andrew Scott Rosen and Tommi S. Jaakkola and Jake Allen Smith},
booktitle={The Twelfth International Conference on Learning Representations},
year={2024},
url={https://openreview.net/forum?id=0VBsoluxR2}
}<br><br>@article{boyd2019data,
title={Data-driven design of metal--organic frameworks for wet flue gas CO2 capture},
author={Boyd, Peter G and Chidambaram, Arunraj and Garc{\'\i}a-D{\'\i}ez, Enrique and Ireland, Christopher P and Daff, Thomas D and Bounds, Richard and G{\l}adysiak, Andrzej and Schouwink, Pascal and Moosavi, Seyed Mohamad and Maroto-Valer, M Mercedes and others},
journal={Nature},
volume={576},
number={7786},
pages={253--256},
year={2019},
publisher={Nature Publishing Group UK London}
}</code></pre>
<p> </p>
MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design
No full text<p>This repository contains:</p>
<ul>
<li>bw_db.tar.gz: the preprocessed BW-DB dataset</li>
<li>pretrained.tar.gz: pretrained building block encoder and CG diffusion models</li>
<li>bb_emb_space.tar.gz: the building block embedding space</li>
<li>WC_optimized.tar.gz: MOF samples from MOFDiff that condition on a high CO2 working capacity. 2085 samples were valid, novel, and unique (VNU) from 10000 total samples.</li>
</ul>
<p>described in the paper: "MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design."</p>
<p>paper: https://arxiv.org/abs/2310.10732</p>
<p>code: https://github.com/microsoft/MOFDiff</p>
<p>If you find this repository useful, please consider reference in your paper:</p>
<pre><code>@inproceedings{
fu2024mofdiff,
title={{MOFD}iff: Coarse-grained Diffusion for Metal-Organic Framework Design},
author={Xiang Fu and Tian Xie and Andrew Scott Rosen and Tommi S. Jaakkola and Jake Allen Smith},
booktitle={The Twelfth International Conference on Learning Representations},
year={2024},
url={https://openreview.net/forum?id=0VBsoluxR2}
}<br><br>@article{boyd2019data,
title={Data-driven design of metal--organic frameworks for wet flue gas CO2 capture},
author={Boyd, Peter G and Chidambaram, Arunraj and Garc{\'\i}a-D{\'\i}ez, Enrique and Ireland, Christopher P and Daff, Thomas D and Bounds, Richard and G{\l}adysiak, Andrzej and Schouwink, Pascal and Moosavi, Seyed Mohamad and Maroto-Valer, M Mercedes and others},
journal={Nature},
volume={576},
number={7786},
pages={253--256},
year={2019},
publisher={Nature Publishing Group UK London}
}</code></pre>
<p> </p>
SOLAR OCCULTATION BY TITAN MEASURED BY CASSINI/UVIS
Get PDFThis is an author-created, un-copyedited version of an article published in The Astrophysical Journal Letters. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at 10.1088/2041-8205/766/2/L16.Note this is an accepted manuscript. It can differ from the published article according to the editing process. Citation: Fernando J. Capalbo, Yves Bénilan, Roger V. Yelle, Tommi T. Koskinen, Bill R. Sandel, Gregory M. Holsclaw, and William E. McClintock. Solar occultation by Titan measured by Cassini/UVIS. The Astrophysical Journal Letters, 766:L16 (5pp), 2013 April.International audienceWe present the first published analysis of a solar occultation by Titan’s atmosphere measured by the Ultraviolet Imaging Spectrograph on board Cassini. The data were measured during flyby T53 in 2009 April and correspond to latitudes between 21 deg and 28 deg south. The analysis utilizes the absorption of two solar emission lines (584 Å and 630 Å) in the ionization continuum of the N2 absorption cross section and solar emission lines around 1085 Å where absorption is due to CH4. The measured transmission at these wavelengths provides a direct estimate of the N2 and CH4 column densities along the line of sight from the spacecraft to the Sun, which we inverted to obtain the number densities. The high signal-to-noise ratio of the data allowed us to retrieve density profiles in the altitude range 1120–1400 km for nitrogen and 850–1300 km for methane. We find an N2 scale height of ∼76 km and a temperature of ∼153 K. Our results are in general agreement with those from previous work, although there aresome differences. Particularly, our profiles agree, considering uncertainties, with the density profiles derived from the Voyager 1 Ultraviolet Spectrograph data, and with in situ measurements by the Ion Neutral Mass Spectrometer with revised calibration
Tietokonepohjaisen huolto-ohjelman käyttöönotto laivassa
Get PDFTämän opinnäytetyön aiheena on kertoa tietokonepohjaisen huolto-ohjelman käytöstä ja käyttöön ottamisesta rahtilaivassa. Ohjelma otetaan käyttöön laivassa nimeltä M/S Najaden, joka seilasi Suomen lipun alla. Aluksen omisti Ltd Bore, joka on osa isompaa Rettig Group -konsernia. Laiva on 104.81 m pitkä, 16 m leveä ja sen kantavuus on 4402 dwt. Alus on rakennettu 1989 Saksassa Sietaksen telakalla. Huolto-ohjelma, jota työni pääsääntöisesti käsittelee, on nimeltä MXSuite. Ohjelman on valmistanut hollantilainen yritys Mastex Software. Ohjelma on yhteensopiva Windowsin kanssa, ja käyttökielenä on englanti. Opinnäytteen tarkoituksena on kertoa MXSuiten ominaisuuksista ja käytettävyydestä valittaessa huolto-ohjelmaa laivaan. Ohjelma toimitettiin laivalle, missä olin töissä, ja kehotettiin ottamaan se käyttöön. Boren valintaan ohjelman käyttöönotossa vaikuttivat konetarkastajan aiemmat käyttökokemukset Marad -ohjelmasta, jonka kehittäjänä MXSuiten luoja on myös ollut. Ohjelman kanssa työskenneltyäni ja perehdyttäessäni sen käyttöä kollegoilleni tulin siihen tulokseen, että ohjelma on erittäin toimiva ja siksi sopiva myös opinnäytetyön aiheeksi. Mielestäni esimerkiksi Amos on saanut liian suuren roolin laivojen huolto-ohjelmana, ja siksi yritän tuoda esille myös muita vaihtoehtoja. Ohjelma mahdollistaa sähköisen huoltoseurannan, sähköisen huoltohistorian, varastokirjanpidon, harjoituskirjanpidon ja varaosien tilauksen suoraan ohjelman kautta. Ohjelmaa pystytään seuraamaan reaaliajassa monelta eri tietokoneelta, jos tietokanta on asennettu serverille ja koneet ovat verkkoyhteydessä. Opinnäytetyöni pyrkii antamaan kuvan ohjelman mahdollisuuksista, sen käyttöön otosta ja päivittämisestä.Installing computerized planned maintenance software onboard cargo ships
This thesis discusses the installation and the use of maintenance software programs onboard cargo ships. Although this study gives a general review on the use of computerized planned maintenance programs onboard ships, it mainly focuses on the maintenance software MXSuite, designed by a Dutch company called Mastex Software. This program will be installed on M/S Najaden, which until recently sailed under Finnish flag and was owned by Bore Ltd., the shipping business area of Rettig Group Ltd. The overall length of the ship is 104.81m, breadth 16 m and its capacity is 4402 DWT. M/S Najaden was built at the Sietas shipyard in Germany in 1988. The main factor which led up to Bore Ltd’s decision to choose MXSuite over the other maintenance software suppliers, which have, up until now, been more commonly in use onboard ships, was the engine inspector’s satisfaction and positive user experiences of the previously used planned maintenance software Marad, which was designed by the same software developers as MXSuite. The author of this thesis found the use of MXSuite maintenance software to be functional and familiarization of crew members with its operation easy, independent of whether they were inexperienced or advanced computer users. One of the most important features of the program is that the planned maintenance modules of MXSuite allow the user to divide the maintenance items into clear categories, which enables quick and easy storage and retrieval of data required. Among the vast range of functions covered by the MXSuite modules are, for example, maintenance documentation and history, stock control (inventory), safety drill documentation and the possibility to order spare parts online. The benefits of MXSuite is that once installed at one of the Mastex Software servers in a data center it can be accessed worldwide in real time by a number of separate computers, provided only that the computers are connected to internet. MxSuite is compatible with Microsoft Windows® and the system language is English. Author’s overwhelmingly positive experiences of MXSuite software, including not only its use and installation but also its easy update procedures, encouraged him to highlight the specific features and capabilities of the program and to help readers to establish the applicability of MXSuite for their shipboard maintenance purposes
Depression and loneliness may have a direct connection without mediating factors
Get PDFPurpose of the article There is growing interest in loneliness and its various adverse effects on mental and physical health. While depression is one of the adverse health effects associated with loneliness, there have been some limitations in previous studies: 1) Research has mostly been carried out either in depressed patient samples or in general population samples with depressive symptoms as an outcome, 2) the follow-up times have been rather short, and 3) the mechanisms through which loneliness associates with depression are still unclear. Materials and methods We examined the association between loneliness and incident depression and possible mechanisms underlying this association in a population-based sample of middle-aged men (N = 2339; mean age 53; mean follow-up time 23.5 years). The association between loneliness and depression was explored with Cox proportional hazard analysis, and mediation analyses were performed with the PROCESS macro for SPSS. We used 13 health and lifestyle-related variables as covariates for adjustments in multivariate models and as mediators in simple mediation models. Results Those with depression as an outcome (n = 99) had significantly higher loneliness scale scores at baseline, and baseline loneliness was associated with depression, despite adjustments for potential confounding factors. No mediating factors were observed. Conclusions There was a strong direct association between loneliness and the incidence of depression. Based on our results, we encourage future researchers to look for possible mediators in wider range of variables.Peer reviewe
Interpreting and optimizing data
No full textThesis: M. Eng., Massachusetts Institute of Technology, Department of Electrical Engineering and Computer Science, 2017.This electronic version was submitted by the student author. The certified thesis is available in the Institute Archives and Special Collections.Cataloged from student-submitted PDF version of thesis.Includes bibliographical references (pages 28-29).The goal of this research was twofold. The first goal was to use observational data to propose interventions under various constraints, without explicitly inferring a causal graph. These interventions may be optimized for a single individual within a population, or for an entire population. Under certain assumptions, we found that is possible to provide theoretical guarantees for the intervention results when we model the data with a Gaussian process. The second goal was to map various data, including sentences and medical images, to a simple, understandable latent space, in which an intervention optimization routine may be used to nd beneficial interventions. To this end, variational autoencoders were used. We found that while the Gaussian process technique was able to successfully identify interventions in both simulations and practical applications, the variational autoencoder approach did not retain enough information about the input to be competitive with current approaches for classication, such as deep CNNs.by George J. Du.M. Eng
Research.fi is a national PID-graph implementation
No full textThe research.fi portal implements the concept of interconnecting different types of research outputs and research actors mostly though the utilisation of Permanent Identifiers (PIDs). The PID graph concept was introduced by Fenner and Aryani (1), which presents an approach that proposes the use of RESTful APIs. Our research.fi is a national portal that currently handles data integration via other less dynamic mechanisms, but still achieves the endgoal of interconnected research outputs. This is an active area of development, with other efforts on-going, such as the OpenAIRE Research Graph (2), Research Graph (3) , Scholix (4).
(For missing figure 1, see research output type banner at: https://research.fi/en/ )
The research.fi aims to connect publications, with corresponding funding decisions, with research infrastructures and research datasets used in the study. While the data can be browsed by any aspect, and the linked data navigated through interconnected links, from our service design perspective, the central node in this graph is the researcher. That being said, many of the connections do not directly involve researchers. A user can view data from different perspectives, such as :
1) Datasets resulting from a given infrastructure
2) Datasets and publications generated under a given funding decision
3) Funding awarded to organisations
4) A given researcher’s publications, funding decisions, datasets, etc…
The research.fi service was published in June 2020 with the data types shown in figure 1. The incorporation of the additional data types is on-going. Naturally we will have the same hurdle as the other concurrent efforts, which is to find the information on how these different types of data items are connected to each other. Integrated systems have provided possibilities to give information e.g. on the projects relating to datasets, but such voluntary information is not frequently volunteered by the researchers entering data. The simplest and most unique way to establish these connections is via the use of PIDs. E.g. a connection from a publication to an author is made, when the user gives her ORCID identifier when submitting a paper to a journal.
Once the connections are established, many of the dataproviders are interested to read back the enriched connection data to the data that they have provided.
References
(1) Fenner, M., Aryani, A., 2019. Introducing the PID Graph — FREYA [WWW Document]. https://doi.org/https://doi.org/10.5438/jwvf-8a66
(2) https://zenodo.org/record/2600275#.X4XLfWgzY2w
(3) https://researchgraph.org/
(4) http://www.scholix.org/https://sched.co/gD1
PERSONALITY TYPE IN TERE LIYE’S NOVEL NEGERI PARA BEDEBAH
Get PDFThis study is based on Tere Liye's novel Negeri Para Bedebah, which deals with personality types. Thomas or Tommi is a professional financial consultant and the founder of Thomas Co., a major financial consulting firm. Thomas is a one-of-a-kind individual since his co-workers regard him as adaptable. Thomas has a labile personality in the sense that his behavior is unpredictable and also changeable, adjusting to a certain situation. The grand theory used to support the whole research is the one proposed by Gerard Heymen, in which it is stated that every individual’s personality is unique and could be adjusted to a certain condition. Literary psychology is applied as an approach in the study, as literary psychology conducts literary studies by looking at literary works as psychological activities for both the author and the readers. The study is conducted by the descriptive qualitative method, showing the personality of the main character; this is a type of individual phenomenon that can also be found in society. The results show that the protagonist has three significant types of personality: smartness, self-support, and responsibility
Food adulteration detection using neural networks
No full textThesis: M. Eng., Massachusetts Institute of Technology, Department of Electrical Engineering and Computer Science, 2016.This electronic version was submitted by the student author. The certified thesis is available in the Institute Archives and Special Collections.Cataloged from student-submitted PDF version of thesis.Includes bibliographical references (pages 99-100).In food safety and regulation, there is a need for an automated system to be able to make predictions on which adulterants (unauthorized substances in food) are likely to appear in which food products. For example, we would like to know that it is plausible for Sudan I, an illegal red dye, to adulter "strawberry ice cream", but not "bread". In this work, we show a novel application of deep neural networks in solving this task. We leverage data sources of commercial food products, hierarchical properties of substances, and documented cases of adulterations to characterize ingredients and adulterants. Taking inspiration from natural language processing, we show the use of recurrent neural networks to generate vector representations of ingredients from Wikipedia text and make predictions. Finally, we use these representations to develop a sequential method that has the capability to improve prediction accuracy as new observations are introduced. The results outline a promising direction in the use of machine learning techniques to aid in the detection of adulterants in food.by Youyang Gu.M. Eng
Author Correction: Determinants of genetic variation across eco-evolutionary scales in pinnipeds
No full textPeart CR, Tusso S, Pophaly SD, et al. Author Correction: Determinants of genetic variation across eco-evolutionary scales in pinnipeds. Nature ecology & evolution. 2021
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