Cheminformatics News
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Latest 2022 news articles, blog posts & updates from industry experts
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Add hydrogen with user defined pH from python #openbabel #cheminformatics 
AMS2024: active ML potentials, reaction discovery 
ReaxFF and ML potential fitting workshops in Asia 
CIME4R: Exploring iterative, AI-guided chemical reaction optimization campaigns in their parameter space 
High Electronic Coupling between Copper Complexes and Dyes 
From papers to RDF-based integration of physicochemical data and adverse outcome pathways for nanomaterials 
Try to use LBDD package #lig3dlens #datamol #rdkit 
QuanDB: a quantum chemical property database towards enhancing 3D molecular representation learning 
Classification of battery compounds using structure-free Mendeleev encodings 
Try to use new LLM phi3 #memo #LLM 
Generate new molecules from fragments with Diffusion model #cheminformatics #rdkit #difflinker #memo 
Learning symmetry-aware atom mapping in chemical reactions through deep graph matching 
Try to use new version of REINVENT #cheminformatics #memo #rdkit 
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