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Digital Discovery cover

Digital Discovery

IF5.6
Papers971
Citations1672
Journal Papers 947
Publication Date
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CrystalCV: A Computer Vision System for Analysis of Crystallization Experiments
deleteDigital Discovery
IF5.6
delete2026-06-19
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deleteNicholas David Sandor; Makhsud Saidaminov
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Introduction to “Quantum computing for chemistry; material science and biotechnology”
deleteDigital Discovery
IF5.6
delete2026-06-18
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deleteMatthias Degroote; Joonho Lee; Pauline Ollitrault
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Closed-Loop Discovery of Energy Materials Empowered by Artificial Intelligence Models
deleteDigital Discovery
IF5.6
delete2026-06-18
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deleteChenrao Ma; Yuhang WANG; Di Zhang; Wei Du; Qiang Gao; Rui Su; Kan Xu; Huan Gu; limin Li; Piao Ma; Hao Li
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A reproducible Python workflow for absorber–light-source spectral matching: overlap-calculator
deleteDigital Discovery
IF5.6
delete2026-06-17
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deletePinar Seyitdanlioglu
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Protein language visualizer: a repository for homology exploration with language model embeddings
deleteDigital Discovery
IF5.6
delete2026-06-17
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deleteJavier Espinoza-Herrera; María F. Manríquez-García; Sofía Medina-Bermejo; Ailyn López-Jasso; Juan P. Ruiz-Alcocer; Adriana Siordia; Sarah M. Veskimägi; Nate Roethler; Adrian Jinich
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Automatic generation of input files with optimised k-point meshes for Quantum ESPRESSO self-consistent field single-point total energy calculations
deleteDigital Discovery
IF5.6
delete2026-06-15
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deleteElena Patyukova; Junwen Yin; Susmita Basak; Samuel Pinilla; Alin M. Elena; Gilberto Teobaldi
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Accelerating ligand discovery by combining Bayesian optimization with MMGBSA-based binding affinity calculations
deleteDigital Discovery
IF5.6
delete2026-06-15
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deleteLucas Andersen; Max Rausch-Dupont; Alejandro Martínez León; Andrea Volkamer; Jochen Hub; Dietrich Klakow
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Towards 'on-demand' van der Waals epitaxy with adaptive ensemble sampling atomistic workflows
deleteDigital Discovery
IF5.6
delete2026-06-12
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deleteS Bagchi; Ankita Biswas; Prasanna Venkataraman Balachandran; Ayana Ghosh; Panchapakesan Ganesh
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Learning Rates: Predicting Rate Coefficients for Hydrogen Abstraction Reactions
deleteDigital Discovery
IF5.6
delete2026-06-10
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deleteCalvin Pieters; Alon Grinberg Dana
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Developing a Machine-Learning Interatomic Potential for Non-Covalent Interactions in Proteins
deleteDigital Discovery
IF5.6
delete2026-06-09
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deleteLejia Zeng; Xintong Zhang; Yuchan Pei; Lifeng Zhao; Lan Hua; Jincai Yang; Niu Huang
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Journal Research Data Policies in Materials Science
deleteDigital Discovery
IF5.6
delete2026-06-09
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deleteLukas Hörmann; Hemanadhan Myneni; Rwayda Kh. S. Al-Hamd; Katarina Batalovic; Silvia Bonfanti; Federico Grasselli; Saulius Gražulis; Bahattin Koc; K Konstantinou; Ivor Lončarić; Nataliya Lopanitsyna; José Manuel Oliveira; Paolo Pegolo; Patrícia Ramos; Kevin Rossi; Sebastian Patrick Schwaminger; Edith Simmen; Milica Todorović; Markus Stricker; Jonathan Schmidt
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Scientists might be reaffirming the relevance of human oversight as AI lands in labs
deleteDigital Discovery
IF5.6
delete2026-06-09
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deleteRenan Leonel; Li Du; Gil Eyal
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Back to the Future of Lead Optimization: Benchmarking Compound Prioritization Strategies
deleteDigital Discovery
IF5.6
delete2026-06-09
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deletePablo Mas; Bruno Filoche-Rommé; Marc Bianciotto; Rodolphe Vuilleumier
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Bayesian Active Learning to Accelerate High Throughput Phase Diagram Exploration
deleteDigital Discovery
IF5.6
delete2026-06-05
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deleteMingzhou Fan; Yucheng Wang; Guillermo Vazquez; Ruida Zhou; Ibrahim Karaman; Raymundo Arroyave; Xiaoning Qian
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GEOMIND: A hybrid generative artificial intelligence for geopolymer design and optimization
deleteDigital Discovery
IF5.6
delete2026-06-05
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deleteSebastien Rousseau; Assil Bouzid; Sylvie Rossignol; Ameni Gharzouni
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Leveraging active site information for deep learning prediction of enzyme-substrate Michaelis constants
deleteDigital Discovery
IF5.6
delete2026-06-01
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deleteDaniil Lepikhov; Laura Sandner; Ariane Nunes-Alves
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A property–agnostic framework for scalable molecular inverse design via quantum annealing
deleteDigital Discovery
IF5.6
delete2026-05-30
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deleteYuki Deguchi; Masato Taki
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Hybrid Quantum Algorithm for Simulating Real-Time Thermal Correlation Functions
deleteDigital Discovery
IF5.6
delete2026-05-30
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deleteElliot Eklund; Nandini Ananth
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Taming T-REX: A Canonical Language for Geometry-Aware Generative Design of Transition-Metal Complexes
deleteDigital Discovery
IF5.6
delete2026-05-28
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deleteIlia Kevlishvili; Devmin Dorabawila
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Rapid prediction of single-site adsorbate probability distributions in metal–organic frameworks using graph neural networks
deleteDigital Discovery
IF5.6
delete2026-05-27
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deleteJake Burner; Olivier Marchand; Rosa Cicciarella; Marco Gibaldi; Tom K. Woo
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