Note on the noise reduction in spectroscopic detection with compressed sensingSpectroscopy sampling along delay time is typically performed with uniform delay spacing, which has to be low enough to satisfy the Nyquist-Shannon sampling theorem. The sampling theorem puts the…Junyan Sun, Deran Zhang, Ziqian Cheng et al.·Mar 1, 2025SaveLearn
Assessing zero-shot generalisation behaviour in graph-neural-network interatomic potentialsWith the rapidly growing availability of machine-learned interatomic potential (MLIP) models for chemistry, much current research focuses on the development of generally applicable and…Chiheb Ben Mahmoud, Zakariya El-Machachi, Krystian A. Gierczak et al.·Feb 28, 2025SaveLearn
Structure and Dynamics of Deep Eutectic Systems from Cluster-Optimized Energy FunctionsGenerating energy functions for heterogeneous systems suitable for quantitative and predictive atomistic simulations is a challenging undertaking. The present work combines a cluster-based approach…Kai Töpfer, Jingchun Wang, Shimoni Patel et al.·Feb 28, 2025SaveLearn
Kinetic energy density functional based on electron distribution on the energy coordinate to describe covalent bondThe development of kinetic energy functional (KEF) is known as one of the most difficult subjects in the electronic density functional theory (DFT). In particular, the sound description of chemical…Hideaki Takahashi·Feb 28, 2025SaveLearn
Visible Light Spectroscopy of Liquid Solutes from Femto- to Attoliter Volumes inside a Single Nanofluidic ChannelUV-Vis spectroscopy is a workhorse in analytical chemistry that finds application in life science, organic synthesis and energy technologies like photocatalysis. In its traditional implementation…Björn Altenburger, Joachim Fritzsche, Christoph Langhammer·Feb 27, 2025SaveLearn
Efficient Machine Learning Approach for Yield Prediction in Chemical ReactionsDeveloping machine learning (ML) models for yield prediction of chemical reactions has emerged as an important use case scenario in very recent years. In this space, reaction datasets present a range…Supratim Ghosh, Nupur Jain, Raghavan B. Sunoj·Feb 27, 2025SaveLearn
Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular SystemsDensity Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its…Yunyang Li, Zaishuo Xia, Lin Huang et al.·Feb 26, 2025SaveLearn
DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning PotentialsIn recent years, machine learning potentials (MLPs) have become indispensable tools in physics, chemistry, and materials science, driving the development of software packages for molecular dynamics…Jinzhe Zeng, Duo Zhang, Anyang Peng et al.·Feb 26, 2025SaveLearn
Graph Neural Networks embedded into Margules model for vapor-liquid equilibria predictionPredictive thermodynamic models are crucial for the early stages of product and process design. In this paper the performance of Graph Neural Networks (GNNs) embedded into a relatively simple excess…Edgar Ivan Sanchez Medina, Kai Sundmacher·Feb 26, 2025SaveLearn
Efficient optimization of neural network backflow for ab-initio quantum chemistryThe ground state of second-quantized quantum chemistry Hamiltonians is key to determining molecular properties. Neural quantum states (NQS) offer flexible and expressive wavefunction ansatze for this…An-Jun Liu, Bryan K. Clark·Feb 26, 2025SaveLearn
Towards a robust approach to infer causality in molecular systems satisfying detailed balanceThe ability to distinguish between correlation and causation of variables in molecular systems remains an interesting and open area of investigation. In this work, we probe causality in a molecular…Vittorio Del Tatto, Debarshi Banerjee, Ali Hassanali et al.·Feb 26, 2025SaveLearn
Impact and Interplay of Quantum Coherence and Dissipative Dynamics for Isotope Effects in Excited-State Intramolecular Proton TransferThe quantum dynamics of Excited State Intramolecular Proton Transfer (ESIPT) is studied using a non-Markovian open quantum system perspective. Models of 2-(2-hydroxyphenyl) benzothiazole (HBT) and…Brieuc Le Dé, Simon Huppert, Riccardo Spezia et al.·Feb 25, 2025SaveLearn
Transformation-free generation of a quasi-diabatic representation from the state-average orbital-optimized variational quantum eigensolverIn the present work, we examine how the recent quantum-computing algorithm known as the state-average orbital-optimized variational quantum eigensolver (SA-OO-VQE), viewed within the context of…Silvie Illésová, Martin Beseda, Saad Yalouz et al.·Feb 25, 2025SaveLearn
Picosecond imaging of dynamics of solvated electrons during femtosecond laser-induced plasma generation in waterThe dynamics of solvated electrons were visualized using absorption imaging with sub-picosecond time resolution based on a pump-probe measurement during the early stages of femtosecond laser-induced…Noritaka Sakakibara, Tsuyohito Ito, Yukiya Hakuta et al.·Feb 25, 2025SaveLearn
ByteQC: GPU-Accelerated Quantum Chemistry Package for Large-Scale SystemsApplying quantum chemistry algorithms to large-scale systems requires substantial computational resources scaled with the system size and the desired accuracy. To address this, ByteQC, a…Zhen Guo, Zigeng Huang, Qiaorui Chen et al.·Feb 25, 2025SaveLearn
Using Matrix-Free Tensor-Network Optimizations to Construct a Reduced-Scaling and Robust Second-Order Mller-Plesset TheoryWe investigate the efficient combination of the canonical polyadic decomposition (CPD) and tensor hyper-contraction (THC) approaches. We first present a novel low-cost CPD solver which leverages a…Karl Pierce, Miguel Morales·Feb 24, 2025SaveLearn
Addressing Discrepancies Between Theory and Experiments in Boltzmann Luminescence Thermometry with Ln3+ IonsTrivalent lanthanide ion-doped nanoparticles are widely employed as nanoscale thermometers, driving rapid advancements in real-world applications. When the Luminescence Intensity Ratio (LIR)…Allison R. Pessoa, Leonardo de S. Menezes, Anderson M. Amaral·Feb 24, 2025SaveLearn
HybridLinker: Topology-Guided Posterior Sampling for Enhanced Diversity and Validity in 3D Molecular Linker GenerationLinker generation is critical in drug discovery applications such as lead optimization and PROTAC design, where molecular fragments are assembled into diverse drug candidates via molecular linker.…Minyeong Hwang, Ziseok Lee, Kwang-Soo Kim et al.·Feb 24, 2025SaveLearn
Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy CalculationsPredicting the binding affinity between small molecules and target macromolecules while combining both speed and accuracy, is a cornerstone of modern computational drug discovery which is critical…Narjes Ansari, Zhifeng Francis Jing, Antoine Gagelin et al.·Feb 24, 2025SaveLearn
Short-range -Machine Learning: A cost-efficient strategy to transfer chemical accuracy to condensed phase systemsDFT-based machine-learning potentials (MLPs) are now routinely trained for condensed-phase systems, but surpassing DFT accuracy remains challenging due to the cost or unavailability of periodic…Bence Balázs Mészáros, András Szabó, János Daru·Feb 24, 2025SaveLearn
Wavelength-Dependent Photodissociation of IodomethylbutaneUltrashort XUV pulses of the Free-Electron-LASer in Hamburg (FLASH) were used to investigate laser-induced fragmentation patterns of the prototypical chiral molecule 1-iodo-2-methyl-butane…Valerija Music, Felix Allum, Ludger Inhester et al.·Feb 23, 2025SaveLearn
A hybrid model of sulphation reactions: stochastic particles in a random continuum environmentWe present a hybrid stochastic-continuum model to study the sulphation of calcium carbonate and the consequent formation of gypsum, a key phenomenon driving marble deterioration. While calcium…Nicklas Jävergård, Daniela Morale, Giulia Rui et al.·Feb 22, 2025SaveLearn
Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and MoreMiMiC is a framework for modeling large-scale chemical processes that require treatment at multiple resolutions. It does not aim to implement single-handedly all methods required to treat individual…Andrej Antalík, Andrea Levy, Sophia K. Johnson et al.·Feb 22, 2025SaveLearn
Imaging the photochemical dynamics of cyclobutanone with MeV ultrafast electron diffractionWe study the photoinduced chemical dynamics of cyclobutanone upon excitation at 200 nm to the 3s Rydberg state using MeV ultrafast electron diffraction (UED). We observe both the elastic scattering…Tianyu Wang, Hui Jiang, Cheng Jin et al.·Feb 22, 2025SaveLearn
Advancing C-C Coupling of Electrocatalytic CO2 Reduction Reaction for C2+ ProductsThe production of multicarbon (C2+) products through electrocatalytic CO2 reduction reaction (CO2RR) is crucial to addressing global environmental challenges and advancing sustainable energy…Guangyuan Liang, Sheng Yang, Chao Wu et al.·Feb 22, 2025SaveLearn