Valéry Weber

IBM Research - Zurich — Switzerland

Physics and Astronomy · Physical Sciences

24h-index5.4kcitations68works3.62yr avg
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Research Topics

Spectroscopy and Quantum Chemical Studies(17), Advanced Chemical Physics Studies(16), Advanced NMR Techniques and Applications(8), Protein Structure and Dynamics(7), Catalytic C–H Functionalization Methods(7)

Publications68 total

Subgrapher: visual fingerprinting of chemical structures
Journal of Cheminformatics·2025Open Access
Advanced Layout Analysis Models for Docling
arXiv (Cornell University)·2025Open Access
MarkushGrapher: Joint Visual and Textual Recognition of Markush Structures
2025· 1 citedOpen Access
Docling: An Efficient Open-Source Toolkit for AI-driven Document Conversion
arXiv (Cornell University)·2025· 1 citedOpen Access
Author Correction: PatCID: an open-access dataset of chemical structures in patent documents
Nature Communications·2025Open Access
Docling Technical Report
arXiv (Cornell University)·2024· 8 citedOpen Access
PatCID: an open-access dataset of chemical structures in patent documents
Nature Communications·2024· 15 citedOpen Access
MolGrapher: Graph-based Visual Recognition of Chemical Structures
2023· 13 cited
MolGrapher: Graph-based Visual Recognition of Chemical Structures
arXiv (Cornell University)·2023Open Access
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
The Journal of Chemical Physics·2020· 3.7k citedOpen Access
An Information Extraction and Knowledge Graph Platform for Accelerating Biochemical Discoveries
arXiv (Cornell University)·2019· 8 citedOpen Access
Potential window of stable stoichiometry of solid-state electrolyte materials
arXiv (Cornell University)·2019Open Access
Semiempirical molecular dynamics (SEMD) simulations: Parameterization and validation for biological systems precursors
IBM Journal of Research and Development·2018
Enhanced MPSM3 for Applications to Quantum Biological Simulations
2016· 1 cited
First Experiences with ab initio Molecular Dynamics on OpenPOWER: The Case of CPMD
Lecture notes in computer science·2016· 3 cited
Importance of Hydrophilic Hydration and Intramolecular Interactions in the Thermodynamics of Helix–Coil Transition and Helix–Helix Assembly in a Deca-Alanine Peptide
The Journal of Physical Chemistry B·2015· 32 citedOpen Access
Role of hydration and intramolecular interactions in the helix-coil transition and helix-helix assembly in a deca-alanine peptide
arXiv (Cornell University)·2015Open Access
Semiempirical Molecular Dynamics (SEMD) I: Midpoint-Based Parallel Sparse Matrix–Matrix Multiplication Algorithm for Matrices with Decay
Journal of Chemical Theory and Computation·2015· 24 cited
Computational Study of Lithium Titanate as a Possible Cathode Material for Solid-State Lithium–Sulfur Batteries
The Journal of Physical Chemistry C·2015· 17 cited
Shedding Light on Lithium/Air Batteries Using Millions of Threads on the BG/Q Supercomputer
2014· 16 cited
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Frequent Co-authors

Matt Challacombe(9), Teodoro Laino(8), Anders M. N. Niklasson(8), Peter Staar(7), Yannick Landais(6), Denis Planchenault(6), Claude Daul(6), D. Asthagiri(6), Lucas Morin(6), Jürg Hutter(5), Costas Bekas(5), Alessandro Curioni(4), Ahmed Nassar(4), Christoph Auer(4), Michele Dolfi(4), Joost VandeVondele(3), C. J. Tymczak(3), Philippe Renaud(3), Cyril Ollivier(3), Dheeraj S. Tomar(3)