Integrated Computational Tools for Molecular and Protein Design

The recent advancements in computational methods and machine learning have significantly propelled various subfields within chemistry and biomedicine. A notable trend is the integration of deep learning with traditional computational techniques to enhance predictive accuracy and efficiency in molecular and protein design. This approach is particularly evident in the development of models for global warming potential (GWP) prediction, molecular structure optimization, and B-cell epitope prediction, where deep learning frameworks are being tailored to specific challenges. Additionally, the use of generative AI for control structure design in chemical processes and the synthesis of ionizable lipids for mRNA delivery systems demonstrate the versatility of these methods. Innovations like Riemannian score matching for molecular structure optimization and the Sequence-Structure-Surface Fitness (S3F) model for protein fitness prediction highlight the potential for multimodal data integration to improve model performance. Furthermore, advancements in 3D molecular structure generation and docking methods underscore the importance of geometric and topological considerations in these models. The introduction of COMET for target prediction and the 3D Interaction Geometric Pre-training for Molecular Relational Learning (3DMRL) further exemplify the growing sophistication in leveraging AI for complex chemical and biological tasks. These developments collectively indicate a shift towards more integrated, scalable, and accurate computational tools that promise to accelerate the discovery and design processes in chemistry and biomedicine.

Sources

Deep Learning for GWP Prediction: A Framework Using PCA, Quantile Transformation, and Ensemble Modeling

Riemannian Denoising Score Matching for Molecular Structure Optimization with Accurate Energy

Deep Neural Network-Based Prediction of B-Cell Epitopes for SARS-CoV and SARS-CoV-2: Enhancing Vaccine Design through Machine Learning

Graph-to-SFILES: Control structure prediction from process topologies using generative artificial intelligence

Generative Model for Synthesizing Ionizable Lipids: A Monte Carlo Tree Search Approach

A Deep Generative Model for the Design of Synthesizable Ionizable Lipids

Multi-Scale Representation Learning for Protein Fitness Prediction

Rectified Flow For Structure Based Drug Design

Tokenizing 3D Molecule Structure with Quantized Spherical Coordinates

COMET:Combined Matrix for Elucidating Targets

Deep-Learning Based Docking Methods: Fair Comparisons to Conventional Docking Workflows

3D Interaction Geometric Pre-training for Molecular Relational Learning

A large language model-type architecture for high-dimensional molecular potential energy surfaces

ProtDAT: A Unified Framework for Protein Sequence Design from Any Protein Text Description

LMDM:Latent Molecular Diffusion Model For 3D Molecule Generation

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