Computational discovery and systematic analysis of protein entangling motifs in nature: from algorithm to database

CSstep: Step-by-step exploration of the chemical space of drug molecules via multi-agent and multi-stage reinforcement learning

De Novo Design of Polymers with Specified Properties Using Reinforcement Learning

Deep Learning-Assisted Discovery of Protein Entangling Motifs

Designing Catalysts to Accelerate a Protein-Peptide Assembly-Reaction Cascade

Interpretable Machine-Learning and Big Data Mining to Predict the CO₂ Separation in Polymer-MOF Mixed Matrix Membranes

Kinetic modeling for radical polymerization and depolymerization

Synthesis of Cross-Linked Polyolefin Elastomers with High Performance Yet Good Reprocessability

A Machine Learning Model for Predicting the Propagation Rate Coefficient in Free-Radical Polymerization

An automatic end-to-end chemical synthesis development platform powered by large language models

High-throughput computational screening and molecular fingerprint design of metal-organic framework adsorbents for separation of C3 components

MolNexTR: a generalized deep learning model for molecular image recognition

Systematic discovery and feature analysis of intertwined symmetric protein motifs for topology engineering

Using Active Learning for the Computational Design of Polymer Molecular Weight Distributions

Machine learning in reaction engineering

RetroOOD: Understanding Out-of-Distribution Generalization in Retrosynthesis Prediction

Effect of SiO₂ nano-interphase on the water absorption mechanism of natural fiber reinforced composites: A multi-scale study

Machine learning and molecular fingerprint screening of high-performance 2D/3D MOF membranes for Kr/Xe separation

Scaling Acceleration Algorithm for Hybrid Kinetic Monte Carlo Simulation of Linear Radical Polymerization

Machine learning for design principles for single atom catalysts towards electrochemical reactions

Direct Optimization across Computer-Generated Reaction Networks Balances Materials Use and Feasibility of Synthesis Plans for Molecule Libraries

Artificial Intelligence for Computer-Aided Synthesis In Flow: Analysis and Selection of Reaction Components

Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines list

Towards efficient discovery of green synthetic pathways with Monte Carlo tree search and reinforcement learning

A robotic platform for flow synthesis of organic compounds informed by AI planning

Application and comparison of derivative-free optimization algorithms to control and optimize free radical polymerization simulated using the kinetic Monte Carlo method

Using Machine Learning to Predict Suitable Conditions for Organic Reactions

Acceleration of kinetic monte carlo simulations of free radical copolymerization: A hybrid approach with scaling

On the modeling of number and weight average molecular weight of polymers

A Combined Computational and Experimental Study of Copolymerization Propagation Kinetics for 1-Ethylcyclopentyl methacrylate and Methyl methacrylate

Acceleration of Kinetic Monte Carlo Method for the Simulation of Free Radical Copolymerization through Scaling

Design of Copolymers Based on Sequence Distribution for a Targeted Molecular Weight and Conversion

Modeling and optimization of a two-stage MOF-based pressure/vacuum swing adsorption process coupled with material selection

A robotic platform for flow synthesis of organic compounds informed by AI planning

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Application and comparison of derivative-free optimization algorithms to control and optimize free radical polymerization simulated using the kinetic Monte Carlo method

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Using Machine Learning to Predict Suitable Conditions for Organic Reactions

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Acceleration of kinetic monte carlo simulations of free radical copolymerization: A hybrid approach with scaling

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On the modeling of number and weight average molecular weight of polymers

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A Combined Computational and Experimental Study of Copolymerization Propagation Kinetics for 1-Ethylcyclopentyl methacrylate and Methyl methacrylate

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Acceleration of Kinetic Monte Carlo Method for the Simulation of Free Radical Copolymerization through Scaling

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Design of Copolymers Based on Sequence Distribution for a Targeted Molecular Weight and Conversion

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Modeling and optimization of a two-stage MOF-based pressure/vacuum swing adsorption process coupled with material selection

Conference paper