@ML_Chem

Feed that aggregates publications about Machine Learning in Chemistry from over 200 journals of 15 editors. Contact @CYL_Lab for any question.

 Sherbrooke, Canada
cyl.recherche.usherbrooke.ca
Joined August 2021
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HEA-GAN for high-fidelity low-light image enhancement and degradation-aware image augmentation using a hybrid deep learning and GAN framework #machinelearning #compchem nature.com/articles/s41598-0…

HEA-GAN for high-fidelity low-light image enhancement and degradation-aware image augmentation...

Scientific Reports - HEA-GAN for high-fidelity low-light image enhancement and degradation-aware image augmentation using a hybrid deep learning and GAN framework

nature.com
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Predictive modeling of antenna performance using machine learning for IoT applications #machinelearning #compchem nature.com/articles/s41598-0…

Predictive modeling of antenna performance using machine learning for IoT applications

Scientific Reports - Predictive modeling of antenna performance using machine learning for IoT applications

nature.com
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443
Machine Learning-Guided Solvent Optimization Using MACCS Keys Fingerprints: Application to an Sc(OTf)3-Catalyzed Synthesis of N-Unsubstituted Ketimines #machinelearning #compchem dx.doi.org/10.1055/a-2968-56…
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AI-accelerated scalable synthesis of nanocrystals for cost-effective photovoltaics #machinelearning #compchem nature.com/articles/s41467-0…

AI-accelerated scalable synthesis of nanocrystals for cost-effective photovoltaics

Nature Communications - The commercialization of perovskite nanocrystals requires low-cost synthesis and processing. Zhao et al. developed an AI-accelerated framework to optimize the FAPbI3...

nature.com
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424
GenGLem as a generative framework for capturing chemical cliffs in energetic materials #machinelearning #compchem nature.com/articles/s42004-0…

GenGLem as a generative framework for capturing chemical cliffs in energetic materials

Communications Chemistry - GenGLem as a generative framework for capturing chemical cliffs in energetic materials

nature.com
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Multi‐Omics and Computational Pharmacology Approach With Experimental Validation Reveals the Antiproliferative Activity of Sophoricoside Against Pancreatic Cancer #machinelearning #compchem onlinelibrary.wiley.com/doi/…

Multi‐Omics and Computational Pharmacology Approach With Experimental Validation Reveals the...

An integrated pipeline combining network pharmacology, machine learning, and multi‑omics reveals that sophoricoside suppresses pancreatic cancer cell proliferation through PTPN1, a downstream...

onlinelibrary.wiley.com
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CAML‐RNA: Commutative Algebra Machine Learning for RNA–Ligand Binding Affinity Prediction #machinelearning #compchem onlinelibrary.wiley.com/doi/…

CAML‐RNA: Commutative Algebra Machine Learning for RNA–Ligand Binding Affinity Prediction

We introduce commutative algebra machine learning for RNA (CAML-RNA), a framework that combines bipartite persistent homology (PH) and persistent Stanley–Reisner theory (PSRT) for predicting RNA–sm...

onlinelibrary.wiley.com
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Transfer‐Aided Deep Learning for Life Cycle Assessment Prediction of Precursor Molecules #machinelearning #compchem chemistry-europe.onlinelibra…

Transfer‐Aided Deep Learning for Life Cycle Assessment Prediction of Precursor Molecules

Transfer learning from commercial prices of molecules was found to increase the accuracy of machine learning models’ predictions of the environmental impacts of manufacturing simple organic molecul...

chemistry-europe.onlinelibrary.wiley.com
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Function-preserving watermarking of AI-generated proteins #machinelearning #compchem nature.com/articles/s41586-0…

Function-preserving watermarking of AI-generated proteins

Nature - SynthIDBio watermarks AI-generated protein sequences and structures while preserving function, enabling provenance detection and offering a proof-of-concept tool for biosecurity and...

nature.com
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Towards a chemistry genome #machinelearning #compchem nature.com/articles/s43588-0…

Towards a chemistry genome

Nature Computational Science - A machine learning-based algorithm is proposed for exploring unknown parts of chemical space.

nature.com
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From Undruggable to Actionable: Redefining Druggability Through Emerging Therapeutic Modalities #machinelearning #compchem chemistry-europe.onlinelibra…

From Undruggable to Actionable: Redefining Druggability Through Emerging Therapeutic Modalities

The concept of “undruggable” targets has long represented a major limitation in medicinal chemistry, referring to proteins and biomolecules that lack well-defined binding pockets or exhibit highly...

chemistry-europe.onlinelibrary.wiley.com
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Design Strategies and Advanced Research Methodologies of Iron‐Group Transition Metal Electrocatalysts Toward Efficient Hydrogen Evolution in Water Splitting #machinelearning #compchem chemistry-europe.onlinelibra…

Design Strategies and Advanced Research Methodologies of Iron‐Group Transition Metal Electrocatal...

Iron-group electrocatalysts containing Fe, Co, and Ni act as affordable high-performance substitutes for noble metal benchmarks in water splitting hydrogen evolution. This work summarizes various...

chemistry-europe.onlinelibrary.wiley.com
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Human β defensin type 2 based novel antimicrobial peptide prediction using both molecular dynamics simulation and artificial intelligence methods #machinelearning #compchem frontiersin.org/articles/10.…

Frontiers | Human β defensin type 2 based novel antimicrobial peptide prediction using both...

The global health crisis triggered by SARS-CoV-2 has highlighted the urgent need for effective treatments. Although several anti-viral drugs targeting SARS-C...

frontiersin.org
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Single-crystal rhombohedral boron nitride wafers for integrated sliding ferroelectric memory #machinelearning #compchem nature.com/articles/s41565-0…

Single-crystal rhombohedral boron nitride wafers for integrated sliding ferroelectric memory

Nature Nanotechnology - Four-inch rhombohedral-stacked boron nitride wafers are reproducibly synthesized through a step-templated interfacial epitaxy strategy, exhibiting high-density, fast-speed...

nature.com
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An Efficient Detection Platform Based on Mesoporous Au@Cr2O3 Particles with Schwarz P Surface for Precise Periodontitis Metabolite Profiling #machinelearning #compchem advanced.onlinelibrary.wiley…

An Efficient Detection Platform Based on Mesoporous Au@Cr2O3 Particles with Schwarz P Surface for...

A non-invasive periodontitis diagnosis platform was developed using Au nanoparticles-decorated mesoporous Cr2O3 (Au@mCr2O3) particles with Schwarz P surface as matrix for saliva metabolic fingerpri...

advanced.onlinelibrary.wiley.com
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Monitoring the Microwave Synthesis of d0‐Free Disordered Rocksalt Cathodes Using In Situ Infrared Pyrometry #machinelearning #compchem onlinelibrary.wiley.com/doi/…

Monitoring the Microwave Synthesis of d0‐Free Disordered Rocksalt Cathodes Using In Situ Infrared...

Despite its promise for producing metastable materials, the mechanisms underlying solid-state microwave synthesis remain poorly understood. By combining in situ thermography with x-ray diffraction...

onlinelibrary.wiley.com
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Machine Learning Potential for Calcium Silicate Hydrates With Broad Compositional and Structural Diversity #machinelearning #compchem advanced.onlinelibrary.wiley…

Machine Learning Potential for Calcium Silicate Hydrates With Broad Compositional and Structural...

Existing machine learning potentials remain limited in their ability to generalize across the broad chemical and structural variability of C–S–H. Here, a representative DFT-labeled dataset is...

advanced.onlinelibrary.wiley.com
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Artificial Intelligence in Organic Synthesis #machinelearning #compchem onlinelibrary.wiley.com/doi/…

Artificial Intelligence in Organic Synthesis

Artificial intelligence is moving from isolated demonstrations to a practical partner across organic synthesis. This review maps deployable tools for molecular design, retrosynthesis, catalyst and...

onlinelibrary.wiley.com
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Engineered Allosteric Biosensor for In Situ DNA Glycosylase Detection in Neuroblastoma Risk Stratification and Drug Resistance Monitoring #machinelearning #compchem advanced.onlinelibrary.wiley…

Engineered Allosteric Biosensor for In Situ DNA Glycosylase Detection in Neuroblastoma Risk...

An engineered allosteric biosensor (UUU-DZ-tFNA) was developed, in which UDG specifically recognizes and activates a DNAzyme to achieve signal cycle amplification in a sequentially activatable mode....

advanced.onlinelibrary.wiley.com
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Degrading GPX4 via Biomimetic Nanoparticle‐Mediated In Situ Synthesis of Deep‐Learning‐Designed Binder‐Degron Chimeras for Prostate Cancer Therapy #machinelearning #compchem advanced.onlinelibrary.wiley…

Degrading GPX4 via Biomimetic Nanoparticle‐Mediated In Situ Synthesis of Deep‐Learning‐Designed...

A deep-learning-designed binder is fused to a combinatorial degron to create a binder-degron chimera (bdC) that recruits the CUL2-RING ubiquitin ligase complex. Encapsulation in a prostate-cancer-t...

advanced.onlinelibrary.wiley.com
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