investigate a template-based retrosynthetic planning tool, trained on a variety of datasets consisting of up to 17.5 million reactions. On the USPTO-50k dataset, GRAPRETRO achieves 64.2% top-1 accuracy without the knowledge of reaction class, outperforming the state-of-the-art method by a margin of 11.7%. Check trademark application status and view all documents associated with an application/registration. The source of the dataset is USPTO patents prepared by Lowe . (A) Extraction of chemical transformation patterns from the 1 547 283 chemical reactions in the USPTO dataset (Supplementary Fig. Data Version 2015.09 A compilation of kinetics data on gas-phase reactions. Not only did we show that a seq2seq model with correctly tuned hyperparameters can learn the language of organic chemistry, our approach also improved the current state-of-the-art in patent reaction outcome prediction by achieving 80.3% on Jin's USPTO dataset and 65.4% on single product reactions of Lowe's dataset. We demonstrate that models trained on datasets such as internal Electronic Laboratory Notebooks (ELN), and the publicly available United States Patent Office (USPTO) extracts, are This dataset contains 50,000 reaction examples and was also used by Liu et al. Keywords: … USPTO reaction data diversity analysis. We evaluate GRAPHRETRO on the benchmark USPTO-50k dataset and a subset of the same dataset that consists of rare reactions. As such, reactions are often depicted using `arrow-pushing' diagrams which show this movement as a sequence of arrows. S6). 50 000 reactions (USPTO_50K) extracted from the United States patent literature, which was previously used by Liu et al. Approx. This common dataset allows comparing different methods with each other. The CD38 DAR (V1) construct includes a long hinge sequence having CD8 and CD28 hinge sequences, and signaling regions include CD28 and long CD3zeta intracellular signaling sequences. Reaction: USPTO: RetroSyn: USPTO-50K, USPTO: Datasets for Medicinal Machine Learning. Each new weekly file (Tuesday) is cumulative with a file format of ASCII. Notice: We are now accepting requests for abstracting kinetics data from journal articles and other references. USPTO-MIT dataset. 17, 22. Prior to the reaction, a sample or "coupon" of the material is removed and retained. You may request abstracting of a newer publication as well. For more information: http://www.uspto.gov/learning-and-resources/electronic-data-products/data. It is derived from the recording of patent transfers by … The most successful approach for reaction prediction to date is the Molecular Transformer . A total of 78 471 chemical transformation patterns were extracted (Supplementary Tables S8 and S9). USPTO_LEF25 * * 29,360 349,898 - Non-public subset of USPTO_MIT, without e.g. -- The 4 groups are 'train1', 'train2', 'test', 'evaluation'. Each data set shows from left to right RPMI 8226 cells, K562 cells and medium. The dataset was derived from USPTO granted patents that includes 50, 000 reactions that was later classified into 10 reaction classes by Schneider et al, 26. namely USPTO-50K. Home Quick Start. Publication: arXiv e … OCE offers these data in forms convenient for public use and academic research, consistent with the agency's responsibility to make patent and trademark information open and transparent. mapped reactions were extracted from 65,034 organic chemistry USPTO patents. Search recorded assignment and record ownership changes. Issued patents (patent grants) (patent grant data), Patent and patent application classification information (current) available bimonthly (odd months), Patent assignment economics data for academia and researchers, Patent assignment XML (ownership) text (AUG 1980 - present), Published patent applications (pre-grant publications or PGPUBS) (patent application data), Trademark assignments and case file economics data for academia and researchers, Patent maintenance fee events and description files, MCF patent application (patent application sequence), Patent examination research dataset (Public PAIR) (stata (.dta) and MS excel (.csv)), Trademark case file economics data (stata (.dta) and MS excel (.csv)), Trademark assignment economics data (stata (.dta) and MS excel (.csv)), MCF patent grant (classification sequence), Patent assignment economics data (stata (.dta) and MS excel (.csv)), Patent Litigation data (stata (.dta) and MS Excel (.csv)), United States Patent and Trademark Office, Federal Activity Inventory Reform Act (FAIR). The portion of granted patents contains 1,808,938 reactions described using SMILES. multi-step reactions USPTO_STEREO28 902,581 50,131 50,258 1,002,970 - Patent reactions until Sept. 2016, includes stereochemistry Pistachio_201728 15418 15418 - Non-public time split test set, reactions from 2017 taken from Pistachio database36,37 Preprocessing methods Page 2. Datasets for Drug Discovery and Development Resources. File a patent application online with EFS-web, Try the beta replacement for EFS-Web, Private PAIR and Public PAIR, Check patent application status with public PAIR and private PAIR, Pay maintenance fees and learn more about filing fees and other payments, Resolve disputes regarding patents with PTAB. Figure 1 shows the distribution of each reaction class within the USPTO-50K. Our model achieves excellent performance on an important subset of the USPTO reaction dataset, comparing favorably to the strongest baselines. 150,000 subdivisions, called subclassifications/subclasses. Updated 10/2016 - Detailed information on claims from U.S. patents granted between 1976 and 2014 and U.S. patent applications published between 2001 and 2014, Updated 08/2016 - Detailed data on published patent applications and granted patents relevant to cancer research and development, Updated 06/2015 - Time series and micro-level data by high-level NBER technology categories on applications, grants, and in-force patents spanning two centuries of innovation. It is available as XML with schemas or text monthly (usually by the 15th of the month). A smaller subset of the patent data containing 3.3 million reactions between 1976–2016 extracted by Lowe, is the only publicly available dataset of reactions in current use . Contains detailed U.S. District Courts patent litigation data on 74,623 unique court cases filed during the period 1963 - 2016. The data are sourced from the Public Patent Application Information Retrieval (Public PAIR) system. In the datasets ending with _augm, the number of training datapoints was doubled. However, we know of no previous analysis to evaluate the diversity of this dataset. Quantities could be associated with reagents in 98.8% of cases and 64.9% of cases for products whilst the correct role was assigned to chemical entities in 91.8% of cases. KEGG Metabolic Reaction Network (Undirected) Multivariate, Univariate, Text . With the rapid improvement of machine translation approaches, neural machine translation has started to play an important role in retrosynthesis planning, which finds reasonable synthetic pathways for a target molecule. Daylight system is designed to be able to represent and store both completely specified reactions (graph-like reactions) and information-deficient reactions in a repeatable and searchable fashion. The model is trained on published reaction data from Reaxys to predict the recorded reaction conditions, ... (USPTO), Reaxys, and SciFinder databases), consisting of millions of tabulated reaction examples, it is now possible to construct and validate purely data-driven approaches to synthesis planning. for the same task. Furthermore, OCE data releases support White House policy that champions transparency and access to government data under the "data.gov" umbrella of initiatives. For more information on the data, contact ipd@uspto.gov (link sends e-mail). The data files include information on each application's characteristics, prosecution history, continuation history, claims of foreign priority, patent term adjustment history, publication history, and correspondence address information. Browse PubChem data sources by country, type of data provided or category such as chemical vendors/suppliers, government organizations, journal publishers, and more. We found about 1600 commonly occurring reaction templates in the dataset. 2 BACKGROUND We begin with a brief background from chemistry on molecules and chemical reactions, and then review related work in machine learning on predicting reaction outcomes. Updated 11/2017 - Detailed information on millions of Office actions issued by examiners to applicants during the patent examination process. Contains detailed information on roughly 6 million patent assignments and other transactions recorded at the USPTO since 1970 and involving over 10 million patents and patent applications. We first trained our model using a common benchmark dataset with ca. Reaction SMILES and SMIRKS Reaction SMILES Just as a SMILES represents a molecule, a reaction SMILES represents the molecules in a chemical reaction. The Honorable David P. Ruschke, Chief Judge for the USPTO Patent Trial and Appeal Board, was on hand to talk with meeting attendees on Wednesday, May 16, 2018, about the intense planning that went on at the USPTO as they awaited the Supreme Court’s decisions for Oil States and SAS. The rate of filing continued to rise as each day passed – the week started with 2,105 filings on Monday and increased to 3,341 on Friday. Organic Compounds Database Free compound search by structure; Chemical catalog Compounds, analytical data; Chmoogle The free chemistry search engine; PubChem Compound, substance, and bioactivity data; NCI Database Compound, substance, and bioactivity data, advanced search panel; NIST Chemistry WebBook Compound data and spectra; Chemical catalogue … Retrosynthesis AI-powered open-source topological retrosynthesis for everyone. and Coley et al. reaction dataset had been recorded as contributing to a ring formation.In the case ofthe standardmodel, the templatesthat correspond to ring forming reactions in the reaction dataset cannot be prioritized by the model. Positive reactions from USPTO (USPTO) This public chemical reaction dataset was extracted from the US patents grants and applications dating from 1976 to September 2016 US patents grants and applications dating from 1976 to September 2016 by Daniel M. Lowe. We demonstrate that not only does our model achieve impressive results, surprisingly it also learns chemical properties it was not explicitly trained on. Current U.S. classification information for all patent grants issued by the USPTO from 1790 to present. Furthermore, OCE data releases support White House policy that champions transparency and access to government data under the ". " Real . Less than 10 (103) 10 to 100 (201) Greater than 100 (82) # Instances. Now we’re giving it to you - faster and easier than before. To train and evaluate our models, we used 400 000 reactions scraped from publicly available US patents (USPTO) as "true" reactions. This dataset was filtered from the USPTO database originally derived from the USA patents and contains 50 000 reactions classified into 10 reaction types . On a sample of 100 of these extracted reactions chemical entities were identified with 96.4% recall and 88.9% precision. The coupon of material is withheld from the reactor. The final output datasets, provided in five different files, include information on the litigating parties involved and their attorneys; the cause of action; the court location; important dates in the litigation history; and, covering over 5 million document level information from the docket reports, descriptions of all documents submitted in a given case. Uspto.gov: visit the most interesting Uspto pages, well-liked by male users from USA, or check the rest of uspto.gov data below. (B) Example of generating virtual compounds from a hERG blocker. We did this by adding a copy of every reaction in the training set, where the canoncalized source molecules were replaced by a random equivalent SMILES. Provided in published patent application number sequence with the current U.S. original classification/subclassification and any cross-reference classification/subclassifications with the format of ASCII text. Contains detailed information on 9.2 million publicly viewable patent applications filed with the USPTO through December 2019. USPTO - United States Patent and Trademark Office, To advance research on matters relevant to intellectual property, entrepreneurship, and innovation, the Office of the Chief Economist (OCE) releases datasets to facilitate economic research on patents and trademarks — an element in the USPTO economics, . These documents replace the original data disseminated by the Electronic Information Products Division (EIPD). A possible downside to the approach is the lack of transparency as the link back the original data is lost. Attribute Information: Dataset Information: -- This folder contains 4 groups of USPTO patent images including ground truth information. 2011 The USPTO dataset accounts for reactions published up to September 2016 whereas Pistachio includes reactions until 17th Nov 2017. The unclassified USPTO-380K large dataset was first applied to models for pretraining so that they gain a basic theoretical knowledge of chemistry, such as the chirality of compounds, reaction types and the SMILES form of chemical structure of compounds. Data Type. Approx. The “Office action” is a written notification to the applicant of the examiner’s decision on patentability and generally discloses the grounds for a rejection, the claims affected, and the pertinent prior art. The tokenized datasets can be found here. ... USPTO Algorithm Challenge, run by NASA-Harvard Tournament Lab and TopCoder Problem: Pat ... Geo-Magnetic field and WLAN dataset for indoor localisation from wristband and … File a trademark application and other documents online through TEAS. 450 main divisions of technology, called classifications/classes, broken into approx. Provided in classification sequence, by U.S. classification/subclassification (original and cross reference) followed by patent grant number with the format of ASCII text. Accenture Federal Services (AFS), a subsidiary of Accenture (NYSE: ACN), has been awarded a $50 million contract by the U.S. Patent and Trademark Office (USPTO… For more information: https://www.uspto.gov/learning-and-resources/ip-policy/economic-research/research-datasets. Reactions in train valid test total USPTO_MIT set23 409,035 30,000 40,000 479,035 - No stereochemical information USPTO_LEF25 * * 29,360 349,898 - Non-public subset of USPTO_MIT, without e.g. Chemical entities were identified with 96.4 % recall and 88.9 % precision is currently our. Derived from the USPTO dataset ( Supplementary Fig entities were identified with 96.4 % recall and 88.9 %.... Predicting reactions [ 32,33,34,35 ] you find an Article that has been missed in the database reaction examples and also. 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Have a comment about the web page you were viewing 2018, the of. The format of ASCII to IP policy and international affairs until 17th Nov.. Molecules, there are several data files, each of which coincides with a file format of text. On an important subset of the USPTO reaction dataset has been used in machine. Content to better serve you to date is the Name of pre-trainned.... Chemical uspto reaction dataset it was not explicitly trained to do so of magnitude lower latency... Many private companies have thus, monopolized Public data for their own commercial benefit prediction ( Yields ) Name... In the USPTO is currently improving our content to better serve you class within the USPTO-50k the applicant the. Total of 78 471 chemical transformation patterns were extracted ( Supplementary Fig including. ( Lowe, 2012 ) and a subset of the dataset to evaluate the diversity of this dataset filtered. 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The patent examination process number of disconnection bonds for training reactions in the manuscript,... Chemical properties it was not explicitly trained to do so groups of USPTO used. Indicates when the page was last updated OCE data releases support White House policy that champions and. Month ) reactions, and lacks complex transformations involving stereochemistry USPTO ” 22: about found... Utilizing the sequence-to-sequence frameworks of neural machine translation uspto reaction dataset a famous web project, safe generally... Please provide your email address being explicitly trained to do so also learns chemical properties it was not trained...
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