CHEMAI 2026 POSTER SESSION: PART 1
- F. Düzenli: "Data-Efficient Optimization of Cobalt Catalyzed Reductive Hydroformylation"
- S. Ribes: "TACK: A Statistical Evaluation of Degradation Activity on a Novel TArgeting Chimeras Knowledge Dataset"
- T. Moerland: "Reinforcement Learning for Science through Action Functionals"
- A. Korotkevich: "Active learning accelerates discovery and mapping in hybrid formulation spaces"
- X. Liu: "3D printer self-driving lab dichroic nanoparticles synthesis"
- A. Noppe: "Let Densities Draw the Borders: Flow matching state definitions for transition path sampling"
- E. Eberhard: "Derivative Informed Learning of XC-Functionals"
- I. Coratella: "From prediction to design: gradient-guided molecules for protein-targeted drug design"
- Y. Ran: "Machine learning-driven adsorption simulations in RASPA3 using raspalib"
- I. Ghioni: "UV-Curing Pedictor: Bridging Polymer Chemistry and Machine Learning for coatings formulation development"
- N. van der Meulen: "Can We Use MLIPs to Identify Organic Molecules in Space? Fast calculation of anharmonic vibrational bands of polycyclic aromatic hydrocarbons"
- E. Kempkes: "Bayesian Umbrella Quadrature Automates Free-Energy Calculations Across Diverse Molecular Systems and Processes"
- P. Dankloff: "A Physical Search Engine for Surfactant Formulations"
- C. Brzakala: "Molecular Representations for Predicting Cyclodextrin-PFAS Binding Energy with Machine Learning: Domain Transfer and Data Limitations"
- E. Egorov: "Komorebi: An Elimination-Structured Frameworkfor Neural Quantum States"
- X. Kainz: "Physics Aligned Ground State Learning Improves Generalization"
- T. Pongratz: "Designing MOFs and their systems together by agent-supported molecular simulation and AI"
- F. Stavarache: "Modelling the Proton Conductivity in MOF-Based proton exchange membranes"
- V. Kotsev: "Transferable SCF-Acceleration through Solver-Aligned Initialization Learning (SAIL)"
- Y. Zhang: "Vibe computation: connecting AiiDA with AI agents"
- A. Lahouari: "Reactive Chemistry at an Open Boundary: H-AdResS with a Fine-Tuned MACE Potential"
- A. Naik: "Do bonding descriptors help in machine learning material properties?
- G. Benedini: "PineIR: 3D Molecule elucidation from IR spectra without priors"
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