Publications on Chemical Cognition Lab https://8b101981.website-dbr.pages.dev/publications/ Recent content in Publications on Chemical Cognition Lab Hugo -- gohugo.io en beangoben@gmail.com (Benjamin Sánchez-Lengeling) beangoben@gmail.com (Benjamin Sánchez-Lengeling) © 2026 Benjamin Sánchez-Lengeling Wed, 20 May 2026 00:00:00 +0000 Predicting Molecular Properties with Graph Neural Networks https://8b101981.website-dbr.pages.dev/publications/example-paper/ Wed, 20 May 2026 00:00:00 +0000 beangoben@gmail.com (Benjamin Sánchez-Lengeling) https://8b101981.website-dbr.pages.dev/publications/example-paper/ A Framework for Bayesian Optimization in Mixture Spaces https://8b101981.website-dbr.pages.dev/publications/drizaframework/ Thu, 01 Jan 2026 00:00:00 +0000 beangoben@gmail.com (Benjamin Sánchez-Lengeling) https://8b101981.website-dbr.pages.dev/publications/drizaframework/ Bridging Sequence and Kinetics: Utilizing Multi-scale Representations for Genome-Scale Metabolic Models https://8b101981.website-dbr.pages.dev/publications/barghout2025bridging/ Thu, 01 Jan 2026 00:00:00 +0000 beangoben@gmail.com (Benjamin Sánchez-Lengeling) https://8b101981.website-dbr.pages.dev/publications/barghout2025bridging/ CheMixHub: Datasets and benchmarks for chemical mixture property prediction https://8b101981.website-dbr.pages.dev/publications/rajaonson2026chemixhub/ Thu, 01 Jan 2026 00:00:00 +0000 beangoben@gmail.com (Benjamin Sánchez-Lengeling) https://8b101981.website-dbr.pages.dev/publications/rajaonson2026chemixhub/ Gradient-based optimization of complex nanoparticle heterostructures enabled by deep learning on heterogeneous graphs https://8b101981.website-dbr.pages.dev/publications/sivonxay2026gradient/ Thu, 01 Jan 2026 00:00:00 +0000 beangoben@gmail.com (Benjamin Sánchez-Lengeling) https://8b101981.website-dbr.pages.dev/publications/sivonxay2026gradient/ kinGEMs: A Robust and Scalable Framework for Resource-Constraint Models through Stochastic Tuning of Deep Learning-Predicted Kinetic Parameters https://8b101981.website-dbr.pages.dev/publications/barghout2026kingems/ Thu, 01 Jan 2026 00:00:00 +0000 beangoben@gmail.com (Benjamin Sánchez-Lengeling) https://8b101981.website-dbr.pages.dev/publications/barghout2026kingems/ Machine Learning for Sequence-to-Function Approaches https://8b101981.website-dbr.pages.dev/publications/barghout2026machine/ Thu, 01 Jan 2026 00:00:00 +0000 beangoben@gmail.com (Benjamin Sánchez-Lengeling) https://8b101981.website-dbr.pages.dev/publications/barghout2026machine/ TasteBench: multimodal benchmark for sensory prediction, from molecules to sustainable foods https://8b101981.website-dbr.pages.dev/publications/thomas2026tastebench/ Thu, 01 Jan 2026 00:00:00 +0000 beangoben@gmail.com (Benjamin Sánchez-Lengeling) https://8b101981.website-dbr.pages.dev/publications/thomas2026tastebench/ TubercuProbe: A Cross-Attention Graph-Sequence Model for Cross-Species Chemoproteomic Discovery in Mycobacterium tuberculosis https://8b101981.website-dbr.pages.dev/publications/chalamalasetty2026tubercuprobe/ Thu, 01 Jan 2026 00:00:00 +0000 beangoben@gmail.com (Benjamin Sánchez-Lengeling) https://8b101981.website-dbr.pages.dev/publications/chalamalasetty2026tubercuprobe/ A deep learning and digital archaeology approach for mosquito repellent discovery https://8b101981.website-dbr.pages.dev/publications/wei2025deep/ Wed, 01 Jan 2025 00:00:00 +0000 beangoben@gmail.com (Benjamin Sánchez-Lengeling) https://8b101981.website-dbr.pages.dev/publications/wei2025deep/ Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs https://8b101981.website-dbr.pages.dev/publications/boiko2025advancing/ Wed, 01 Jan 2025 00:00:00 +0000 beangoben@gmail.com (Benjamin Sánchez-Lengeling) https://8b101981.website-dbr.pages.dev/publications/boiko2025advancing/ Artificial Intelligence for Food Innovation https://8b101981.website-dbr.pages.dev/publications/datta2025artificial/ Wed, 01 Jan 2025 00:00:00 +0000 beangoben@gmail.com (Benjamin Sánchez-Lengeling) https://8b101981.website-dbr.pages.dev/publications/datta2025artificial/ Does this smell the same? Learning representations of olfactory mixtures using inductive biases https://8b101981.website-dbr.pages.dev/publications/tom2025does/ Wed, 01 Jan 2025 00:00:00 +0000 beangoben@gmail.com (Benjamin Sánchez-Lengeling) https://8b101981.website-dbr.pages.dev/publications/tom2025does/ Graph Data Modeling: Molecules, Proteins, & Chemical Processes https://8b101981.website-dbr.pages.dev/publications/barraza2025graph/ Wed, 01 Jan 2025 00:00:00 +0000 beangoben@gmail.com (Benjamin Sánchez-Lengeling) https://8b101981.website-dbr.pages.dev/publications/barraza2025graph/ High-Fidelity Tuning of Olfactory Mixture Distances in the Perceptual Space of Smell Through a Community Effort https://8b101981.website-dbr.pages.dev/publications/satarifard2025high/ Wed, 01 Jan 2025 00:00:00 +0000 beangoben@gmail.com (Benjamin Sánchez-Lengeling) https://8b101981.website-dbr.pages.dev/publications/satarifard2025high/ Kingems: Bridging Sequence and Kinetics for Enzyme-Constrained Genome-Scale Models https://8b101981.website-dbr.pages.dev/publications/barghout2025kingems/ Wed, 01 Jan 2025 00:00:00 +0000 beangoben@gmail.com (Benjamin Sánchez-Lengeling) https://8b101981.website-dbr.pages.dev/publications/barghout2025kingems/ Ranking over regression for bayesian optimization and molecule selection https://8b101981.website-dbr.pages.dev/publications/tom2025ranking/ Wed, 01 Jan 2025 00:00:00 +0000 beangoben@gmail.com (Benjamin Sánchez-Lengeling) https://8b101981.website-dbr.pages.dev/publications/tom2025ranking/ Delocalized, asynchronous, closed-loop discovery of organic laser emitters https://8b101981.website-dbr.pages.dev/publications/strieth2024delocalized/ Mon, 01 Jan 2024 00:00:00 +0000 beangoben@gmail.com (Benjamin Sánchez-Lengeling) https://8b101981.website-dbr.pages.dev/publications/strieth2024delocalized/ Machine-learned models for sensory property prediction https://8b101981.website-dbr.pages.dev/publications/wiltschko2024machine/ Mon, 01 Jan 2024 00:00:00 +0000 beangoben@gmail.com (Benjamin Sánchez-Lengeling) https://8b101981.website-dbr.pages.dev/publications/wiltschko2024machine/ Perspective on ai for accelerated materials design at the ai4mat-2023 workshop at neurips 2023 https://8b101981.website-dbr.pages.dev/publications/miret2024perspective/ Mon, 01 Jan 2024 00:00:00 +0000 beangoben@gmail.com (Benjamin Sánchez-Lengeling) https://8b101981.website-dbr.pages.dev/publications/miret2024perspective/