Disclosed is a method for predicting at least one aspect of an enzymatically catalyzed chemical reaction. The method comprises providing a trained machine learning model, and inputting one or two input strings into the training model. Each input string is selected from a group of strings consisting of: a string representation of at least one educts of the chemical reaction, a string representation of at least one product of the chemical reaction, and/or a string representation of amino acids of an enzyme which is supposed to transform the educts into the products in the reaction. The trained machine learning model predicts at least the one or more strings which were not provided as input and the prediction is performed as a function of the one or two strings provided as input. The method outputting the prediction result for predicting or optimizing the chemical reaction.

A system and method for optimizing the latent space in generative machine learning models, and applications of the optimizations for use in the de novo generation of molecules for both ligand-based and pocket-based generation. The ligand-based optimizations comprise a tunable reward system based on a multi-property model and further define new measurable metrics: molecular novelty and uniqueness. The pocket-based optimizations comprise an initial multi-property optimization followed up by either a seed-based optimization or a relaxed-based optimization.

A system can include one or more processors configured to identify a candidate molecule, provide the candidate molecule as an input to a simulation, operate the simulation, monitor at least one parameter of the simulation, modify the candidate molecule based on the at least one parameter, and output the modified candidate molecule responsive to a convergence condition being satisfied.

Computer-based methods that permit two or more users to perform simultaneous edits on a digitally encoded molecular structure. The methods use properties of conflict-free replicated data types (CRDT's) and causal trees to provide a distributed system which can manage the life-cycle of virtual molecular structures; including simultaneous editing, versioning, and provenance. Applications of the technology include, but are not limited to: simultaneous computer aided design of molecules in 2D or 3D in which users may be distributed across multiple computers and in which the need for computer time synchronization (offline or online editing) is obviated; version control and provenance tracking of a virtual molecule; and other types of data used in computer aided molecular design activities.

Computer-based methods that permit two or more users to perform simultaneous edits on a digitally encoded molecular structure. The methods use properties of conflict-free replicated data types (CRDT's) and causal trees to provide a distributed system which can manage the life-cycle of virtual molecular structures; including simultaneous editing, versioning, and provenance. Applications of the technology include, but are not limited to: simultaneous computer aided design of molecules in 2D or 3D in which users may be distributed across multiple computers and in which the need for computer time synchronization (offline or online editing) is obviated; version control and provenance tracking of a virtual molecule; and other types of data used in computer aided molecular design activities.

The present disclosure describes a technology platform for creating and updating records of resources in a ledger. To create a record, a tenant organization may prepare a record to write to the ledger that may be flagged as temporary. Metadata may be added to the record, which flags the record as temporary. The metadata may comprise a unique code and an identification of a user that can approve the temporary record. The unique code and the identification may be sent, by the technology platform, to a device associated with one or more approving devices. Upon receiving the code and the identification of the transaction, the device may sign the unique code and invoke a routine based on the identification. The routine may fetch the temporary record. The device may compare the unique code to a code stored in the metadata of the temporary record. Upon valid verification of the unique code, the device may indicate authorization of the write. Based on the authorization, a proxy node associated with the technology platform may write a definitive record to the ledger based on the temporary record.

A server stores a set of laboratory applications to process batches of samples. The server receives, from a first lab administrator, a selection of a subset of the laboratory applications to process the batches of samples and an admin configuration for a laboratory application in the subset. The server receives configuration(s) of batch(es) to be used for running at least a portion of the subset of laboratory applications configured according to the admin configuration. The server receives, from a first scientific device, a request to run a laboratory application form the first subset to process a batch. The server provides the laboratory application(s) that are capable of being executed using the first scientific device. The server receives, from the first scientific device, a selected laboratory application. The server transmits, to the first scientific device, a signal for executing a first part of the selected laboratory application.

A synthesis machine for preparation of a targeted inorganic material for recommended synthesis by a computer program that determines optimal solid-state methods for synthesis of an inorganic material. The computational method involves inputting a target inorganic material, querying structural data and thermodynamic data for the target inorganic material, enumerating possible synthetic reactions to construct a synthetic reaction database with a viable subset of the possible synthetic methods. The routine generates a nucleation metric and competition metric that are combined to provide recommended synthetic methods. The output for each of the recommended syntheses are input into a robotic synthesis machine where the delivery of reactants, reaction conditions, and analysis of extent of reaction, and product quality is controlled by a processor.

A synthesis machine for preparation of a targeted inorganic material for recommended synthesis by a computer program that determines optimal solid-state methods for synthesis of an inorganic material. The computational method involves inputting a target inorganic material, querying structural data and thermodynamic data for the target inorganic material, enumerating possible synthetic reactions to construct a synthetic reaction database with a viable subset of the possible synthetic methods. The routine generates a nucleation metric and competition metric that are combined to provide recommended synthetic methods. The output for each of the recommended syntheses are input into a robotic synthesis machine where the delivery of reactants, reaction conditions, and analysis of extent of reaction, and product quality is controlled by a processor.

The present disclosure describes a technology platform for creating and updating records of resources in a ledger. To create a record, a tenant organization may prepare a record to write to the ledger that may be flagged as temporary. Metadata may be added to the record, which flags the record as temporary. The metadata may comprise a unique code and an identification of a user that can approve the temporary record. The unique code and the identification may be sent, by the technology platform, to a device associated with one or more approving devices. Upon receiving the code and the identification of the transaction, the device may sign the unique code and invoke a routine based on the identification. The routine may fetch the temporary record. The device may compare the unique code to a code stored in the metadata of the temporary record. Upon valid verification of the unique code, the device may indicate authorization of the write. Based on the authorization, a proxy node associated with the technology platform may write a definitive record to the ledger based on the temporary record.