Chemical Big Data For AI Developments
Empower Your AI with Our Big Data.
Chemical artificial intelligence (AI) has recently been growing rapidly across the globe, revolutionizing drug discovery, advanced materials design, and chemical process optimization. However, chemical AI development requires large and high-quality datasets, which are often difficult to obtain. Data scarcity, quality concerns, limited diversity, and issues with data sharing and integration can hinder AI development, obstructing progress and impeding the pace of innovation.
We recognize the critical role big data plays in advancing chemical AI. To empower researchers and organizations, we offer instant access to an extensive collection of 8+ billion datasets, encompassing over 4.1 million chemical compounds. Our comprehensive data enables you to overcome these challenges, unleashing the full potential of chemical AI.
Experience the benefits of our unparalleled big data offering and accelerate your chemical AI development journey. Explore our platform and discover how our instantly accessible datasets can elevate your AI projects to new heights.
Datasets Available Per Single Chemical Compound.
Our extensive collection features more than 2,100 high-quality datasets per single chemical compound, amounting to over 8 billion datasets for 4.1+ million chemical compounds. We refer to this wealth of information as "Deep Data" – big data characterized by quality and integrity. Our Deep Data encompasses property data, spectra data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. To view the complete list of Deep Data available for each compound, please visit the link below:
If you are uncertain whether the data you require is available, simply reach out to us with your questions at DeepData@mol-in.com . Our team of experts is here to assist you in finding the ideal datasets for your chemical AI development needs.
We Deliver Customized Datasets.
Do not spend time collecting and formatting data for your AI development. Save time and resources by allowing us to handle the gathering and formatting of data tailored to your AI projects. We ensure the data is prepared according to your specific requirements through our innovative Delivery Plan. Simply inform us of the desired datasets and chemical compounds, and we'll take care of the rest. A comprehensive guide on how to utilize our Delivery Plan is available at the following link:
The Origin of Our Deep Data.
Our Deep Data stems from our CCDDS (Chemical Compounds Deep Data Source), developed using our unique 41 patented QSQN technology. This approach integrates Quantum chemistry, Statistical thermodynamics, QSPR (Quantitative Structure–Property Relationships), and Neural networks to deliver unparalleled data insights and accuracy.
The Reliability of Our Deep Data.
Our property data has been verified using over 1.5 million experimental data points, achieving an accuracy level of more than 95%. We also perform systematic data quality inspections, as detailed on our technology description page. Our spectra and quantum chemical data are produced through high-quality quantum chemical calculations, utilizing an optimal starting geometry derived from conformer analysis, DFT-B3LYP functional with a 6-31G* basis set, and RI-MP2 energy correction with a cc-pVDZ basis set for compounds containing C, H, N, O, and S atoms. For compounds with elements other than C, H, N, O, and S atoms, we employ the B3LYP method with a 3-21G* basis set without energy correction. We also use vibrational frequency scaling factors, determined by comparing over 2,500 experimental frequencies. For an in-depth explanation, please visit our technology webpage below:
A multitude of researchers across the globe have utilized our Deep Data of chemical compounds in their work. Our contributions have been recognized in a broad range of high-impact scientific publications, including NATURE, ELSEVIER, Springer, American Chemical Society, Royal Society of Chemistry, and Wiley.
Why Choose Our Deep Data?
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Quality and Integrity: We pride ourselves on the quality and integrity of our datasets. Our data is carefully curated, validated, and verified to ensure it meets the highest standards of accuracy, reliability, and consistency.
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Comprehensive Coverage: Our deep chemical data spans a wide range of properties, descriptors, and spectra, offering a holistic view of chemical compounds. This diverse and representative data enables AI models to generalize well to new, unseen data and ensures optimal performance in various applications.
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Instant Accessibility: With our user-friendly platform, accessing and utilizing our extensive chemical data collection has never been easier. Your team can quickly obtain the data needed to fuel innovative AI solutions without the hassle of sourcing, curating, and validating data from multiple sources.
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Unrivaled in the Market: Our 8 billion datasets covering over 4.1 million chemical compounds make us the largest provider of deep chemical data in the industry. This unprecedented scale and depth of data are impossible to find elsewhere, making us the go-to resource for all your chemical AI data needs.
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Empowering Innovation: By providing instant access to high-quality, comprehensive chemical data, we empower researchers, AI developers, and organizations to accelerate the development of groundbreaking chemical AI technologies, driving advancements in drug discovery, materials design, and process optimization.
Discover the immense potential of our deep chemical data and accelerate your chemical AI development journey with CCDDS. Get in touch with us today to learn more about our datasets and how they can revolutionize your AI projects.