Methods, systems, and apparatus, including computer programs encoded on a computer storage medium, for generating data defining molecules. In one aspect, there is provided a method comprising: receiving, from a user, data defining a chemical computation graph, wherein: the chemical computation graph comprises a set of chemical computation nodes and a set of edges; each chemical computation node is configured to perform operations comprising: receiving a set of input molecules; and processing the set of input molecules, in accordance with a sequence of one or more transformation operations associated with the chemical computation node, to generate a set of output molecules; and each edge connects a respective first chemical computation node to a respective second chemical computation node; and generating a set of candidate molecules using the chemical computation graph.

Methods, systems, and apparatus, including computer programs encoded on a computer storage medium, for generating data defining molecules. In one aspect, there is provided a method performed by one or more computers, the method comprising: receiving, from a user, a request to generate data identifying candidate molecules satisfying one or more molecular criteria; generating a collection of candidate molecules that satisfy the one or more molecular criteria; generating, for each candidate molecule in the collection of candidate molecules, one or more molecular scores that characterize one or more properties of the candidate molecule; filtering the collection of candidate molecules, based on the molecular scores, to remove a plurality of candidate molecules from the collection of candidate molecules; and after filtering the collection of candidate molecules based on the molecular scores, providing a representation of the collection of candidate molecules to the user.

Methods, systems, and apparatus, including computer programs encoded on a computer storage medium, for generating a response to a textual query relating to one or more molecules. In one aspect, a method comprises: receiving, from a user, data defining: (i) a chemical structure of each of one or more input molecules, and (ii) a textual query related to the one or more input molecules; generating a sequence of input tokens that jointly represents: (i) the chemical structure of each input molecule, and (ii) the textual query; and processing the sequence of input tokens that jointly represents: (i) the chemical structure of each input molecule, and (ii) the textual query, using a generative neural network to generate a sequence of output tokens defining data responsive to the textual query.

The invention provides compositions and methods for treating cardiac dysfunction, particularly cachexia-associated or RAGE-associated cardiac dysfunction, using an anti-RAGE agent. The invention also provides compositions and methods for identifying therapeutic agents useful for disrupting (slowing, reducing, reversing, or preventing). The methods comprise designing or identifying agents that bind to functional sites identified on the RAGE polypeptide, wherein binding of agents to the functional site(s) inhibit RAGE-mediated cachetogenic signaling.

A pyrolysis product library formed from a plurality of groups of predicted mass spectra corresponding to a plurality of resin candidates is created using a prediction model. An information processing unit generates a plurality of measured mass spectra corresponding to a plurality of compounds generated due to pyrolysis of a resin sample. Next, the information processing unit searches through the pyrolysis product library based on the plurality of measured mass spectra, to thereby judge one or a plurality of contained resins contained in the resin sample.

A pyrolysis product library formed from a plurality of groups of predicted mass spectra corresponding to a plurality of resin candidates is created using a prediction model. An information processing unit generates a plurality of measured mass spectra corresponding to a plurality of compounds generated due to pyrolysis of a resin sample. Next, the information processing unit searches through the pyrolysis product library based on the plurality of measured mass spectra, to thereby judge one or a plurality of contained resins contained in the resin sample.

Methods and systems are provided for designing an allosteric modulator library begin with identifying a plurality of different allosteric sites on a plurality of different proteins. Biophysical information for each of the allosteric sites is recorded and structural, charge and other chemical properties at each of the allosteric sites are calculated. The biophysical information and calculated properties are analyzed to create a set of functional groups distribution in allosteric modulators. Using this information, existing chemical libraries and fragment libraries are screened for compounds that strongly interact with the set of residues in the allosteric sites. From that, a plurality of new chemical compounds are generated, evaluated and stored in a chemical library that is optimized for allosteric modulator discovery.

Methods and systems are provided for designing an allosteric modulator library begin with identifying a plurality of different allosteric sites on a plurality of different proteins. Biophysical information for each of the allosteric sites is recorded and structural, charge and other chemical properties at each of the allosteric sites are calculated. The biophysical information and calculated properties are analyzed to create a set of functional groups distribution in allosteric modulators. Using this information, existing chemical libraries and fragment libraries are screened for compounds that strongly interact with the set of residues in the allosteric sites. From that, a plurality of new chemical compounds are generated, evaluated and stored in a chemical library that is optimized for allosteric modulator discovery.

The present disclosure relates to a chromatographic analysis system, a chromatogram detection and analysis method and an electronic device, belonging to that technical field of chromatographic analysis, wherein the system comprises a data acquiring unit, which is configured to acquire raw data generated by a chromatographic analysis instrument; an analysis processing unit, which is configured to analyze the raw data based on the analysis operation configured by a user to obtain analysis data; a storing and managing unit, which is configured to store raw data and analysis data, and store method parameters and management data of the analysis system; a client unit, which is configured to provide the interactive interface of the system to a user; wherein the storing and managing unit comprises a first database for storing raw data and analysis data and a second database for storing method parameters and management data of the analysis system. The present disclosure is beneficial to ensuring the integrity and security of the acquired raw data and meeting the new demands in the industry practice.

The present disclosure relates to a chromatographic analysis system, a chromatogram detection and analysis method and an electronic device, belonging to that technical field of chromatographic analysis, wherein the system comprises a data acquiring unit, which is configured to acquire raw data generated by a chromatographic analysis instrument; an analysis processing unit, which is configured to analyze the raw data based on the analysis operation configured by a user to obtain analysis data; a storing and managing unit, which is configured to store raw data and analysis data, and store method parameters and management data of the analysis system; a client unit, which is configured to provide the interactive interface of the system to a user; wherein the storing and managing unit comprises a first database for storing raw data and analysis data and a second database for storing method parameters and management data of the analysis system. The present disclosure is beneficial to ensuring the integrity and security of the acquired raw data and meeting the new demands in the industry practice.