845 citations · 1.6k across the 14 of their papers we have counts for
14 papers
Gemini 2.5: Pushing the Frontier with Advanced Reasoning, Multimodality, Long Context, and Next Generation Agentic Capabilities
Gheorghe Comanici, Eric Bieber, Mike Schaekermann +3431
In this report, we introduce the Gemini 2.X model family: Gemini 2.5 Pro and Gemini 2.5 Flash, as well as our earlier Gemini 2.0 Flash and Flash-Lite models. Gemini 2.5 Pro is our…
Ultra-Fast Semi-Empirical Quantum Chemistry for High-Throughput Computational Campaigns with Sparrow
Francesco Bosia, Peikun Zheng, Alain Vaucher +3
Semi-empirical quantum chemical approaches are known to compromise accuracy for feasibility of calculations on huge molecules. However, the need for ultrafast calculations in inter…
Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks
Philippe Schwaller, Daniel Probst, Alain C. Vaucher +4
Organic reactions are usually assigned to classes containing reactions with similar reagents and mechanisms. Reaction classes facilitate the communication of complex concepts and e…
Training neural nets to learn reactive potential energy surfaces using interactive quantum chemistry in virtual reality
Silvia Amabilino, Lars A. Bratholm, Simon J. Bennie +3
Whilst the primary bottleneck to a number of computational workflows was not so long ago limited by processing power, the rise of machine learning technologies has resulted in a pa…
GuacaMol: Benchmarking Models for De Novo Molecular Design
Nathan Brown, Marco Fiscato, Marwin H. S. Segler +1
De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles. With the emergence of deep learning and neural generative models in m…
Exploration of Reaction Pathways and Chemical Transformation Networks
Gregor N. Simm, Alain C. Vaucher, Markus Reiher
For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that…
Semiempirical Molecular Orbital Models based on the Neglect of Diatomic Differential Overlap Approximation
Tamara Husch, Alain C. Vaucher, Markus Reiher
Semiempirical molecular orbital (SEMO) models based on the neglect of diatomic differential overlap (NDDO) approximation efficiently solve the self-consistent field equations by ra…
Minimum Energy Paths and Transition States by Curve Optimization
Alain C. Vaucher, Markus Reiher
Transition states and minimum energy paths are essential to understand and predict chemical reactivity. Double-ended methods represent a standard approach for their determination.…
Integrated Reaction Path Processing from Sampled Structure Sequences
Michael A. Heuer, Alain C. Vaucher, Moritz P. Haag +1
Sampled structure sequences obtained, for instance, from real-time reactivity explorations or first-principles molecular dynamics simulations contain valuable information about che…
Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy
Alain C. Vaucher, Markus Reiher
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Ha…
Molecular propensity as a driver for explorative reactivity studies
Alain C. Vaucher, Markus Reiher
Quantum chemical studies of reactivity involve calculations on a large number of molecular structures and comparison of their energies. Already the set-up of these calculations lim…
Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies
Adrian H. Mühlbach, Alain C. Vaucher, Markus Reiher
The inherently high computational cost of iterative self-consistent-field (SCF) methods proves to be a critical issue delaying visual and haptic feedback in real-time quantum chemi…
Real-time feedback from iterative electronic structure calculations
Alain C. Vaucher, Moritz P. Haag, Markus Reiher
Real-time feedback from iterative electronic structure calculations requires to mediate between the inherently unpredictable execution times of the iterative algorithm employed and…
Interactive Chemical Reactivity Exploration
Moritz P. Haag, Alain C. Vaucher, Mael Bosson +2
Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black-box…