Publications related to Advancing computational and data-driven methods for the design and discovery of nanoporous materials

Related publications (41)

Adaptive energy reference for machine-learning models of the electronic density of states

Michele Ceriotti, Federico Grasselli, Kevin Kazuki Huguenin-Dumittan, Sanggyu Chong, Wei Bin How

The electronic density of states (DOS) provides information regarding the distribution of electronic energy levels in a material, and can be used to approximate its optical and electronic properties and therefore guide computational materials design. Given ...

2025

How data structures affect generalization in Kernel Methods and Deep Learning

Umberto Maria Tomasini

Artificial Intelligence has revolutionized numerous fields, driving advancements in healthcare, finance, and autonomous systems. At the core of this revolution lies Deep Learning---algorithms that learn representations from data through computational layer ...

EPFL2025

Joint Compression of Multi-model Systems for Edge Devices

Mathieu Salzmann, João Luís Prado Vieira

Deploying deep learning models for computer vision (CV) often requires a careful trade-off between performance, efficiency, and cost. In the context of edge inference of machine learning systems, this trade-off translates into a challenge, as computing and ...

Springer Science and Business Media Deutschland GmbH2025

Comparative analysis of search approaches to discover donor molecules for organic solar cells

Mohammed Azzouzi

stk-search employs multiple search algorithms, including Bayesian optimization, to systematically navigate the chemical space of molecules constructed from modular building blocks. ...

Royal Society of Chemistry (RSC)2025

Magnetically and optically active edges in phosphorene nanoribbons

Sascha Feldmann

Nanoribbons, nanometre-wide strips of a two-dimensional material, are a unique system in condensed matter. They combine the exotic electronic structures of low-dimensional materials with an enhanced number of exposed edges, where phenomena including ultral ...

2025

Path-Based Nonequilibrium Binding Free Energy Estimation, from Protein–Ligand to RNA-Ligand Binding

Andrea Cavalli, Alessia Ghidini

In this study, we addressed the challenge of estimating binding free energies in complex biological systems of pharmaceutical relevance, including both protein-ligand and RNA-ligand complexes. As case studies, we examined the intricate binding of the drug ...

American Chemical Society (ACS)2025

Optical Metasurfaces for the Next-Generation Biosensing and Bioimaging

Hatice Altug

Recent advances in this understanding of light-matter interactions, combined with innovations in the design and fabrication of large-scale nanostructured metasurfaces, have enabled transformative approaches to biosensing and bioimaging. This review delves ...

2025

RAFT: Regularized Adversarial Fine-Tuning to Enhance Deep Reinforcement Learning for Self-Parking

Andrea Cavallaro

Deep reinforcement learning (DRL) is a powerful method for local motion planning in automated driving. However, training of DRL agents is difficult and subject to instability. We propose Regularized Adversarial Fine-Tuning (RAFT), an adversarial DRL traini ...

2025

Micropreparative Gel Electrophoresis for Purification of Nanoscale Bioconjugates

Ardemis Anoush Boghossian, Yahya Rabbani, Shang-Jung Wu, Vitalijs Zubkovs, Sayyed Hashem Sajjadi

Conventional techniques for purifying macromolecular conjugates often require complex and costly installments that are inaccessible to most laboratories. In this work, we develop a one-step micropreparative method based on a trilayered polyacrylamide gel e ...

2024

Insights from an extensive triaxial testing campaign on a shale for comparative site characterization of a deep geological repository

Lyesse Laloui, Alessio Ferrari, Eleonora Crisci

Several boreholes were drilled for site comparison of a deep geological repository (DGR) in Northern Switzerland. The main target of the exploration program was the >100m thick Opalinus Clay, the designated host rock encountered at approximately 450 to 100 ...

Elsevier2024

Methods for high-throughput synthesis and screening of peptide libraries

Zsolt Bognár

Macrocycles provide an attractive modality for drug development but the identification of ligands to targets of interest is hindered by the lack of large macrocyclic compound libraries for high-throughput screening. A strategy to efficiently synthesize lar ...

EPFL2024

Hybrid organic/metal-oxide shells on semiconductor nanocrystals via colloidal atomic layer deposition

Ona Segura Lecina

The escalating energy demand and the imperative necessity to reduce the carbon footprint require transformative approaches to energy conversion. Materials chemistry plays a pivotal role in addressing these global challenges by developing novel materials fo ...

EPFL2024

How Reproducible is the Synthesis of Zr-Porphyrin Metal-Organic Frameworks? An Interlaboratory Study

Wendy Lee Queen, Jocelyn Richard Roth

Metal-organic frameworks (MOFs) are a rapidly growing class of materials that offer great promise in various applications. However, the synthesis remains challenging: for example, a range of crystal structures can often be accessed from the same building b ...

Wiley-V C H Verlag Gmbh2024

Residual-based attention in physics-informed neural networks

Nikolaos Stergiopoulos, Sokratis Anagnostopoulos

Driven by the need for more efficient and seamless integration of physical models and data, physics -informed neural networks (PINNs) have seen a surge of interest in recent years. However, ensuring the reliability of their convergence and accuracy remains ...

Elsevier Science Sa2024

Modeling friction and wear using an adaptive discrete-continuum coupling

Manon Eugénie Voisin--Leprince

When two objects slide against each other, wear and friction occur at their interface. The accumulation of wear forms what is commonly referred to as a ``third-body''. Understanding third-body evolution has significant applications in industry, where contr ...

EPFL2024

Live-cell imaging powered by computation

Suliana Manley

The proliferation of microscopy methods for live-cell imaging offers many new possibilities for users but can also be challenging to navigate. The prevailing challenge in live-cell fluorescence microscopy is capturing intra-cellular dynamics while preservi ...

Nature Portfolio2024

Solid-phase peptide synthesis in 384-well plates

Christian Heinis, Alexander Lund Nielsen, Sevan Mleh Habeshian, Mischa Schüttel, Gontran Sangouard, Edward Jeffrey Will, Anne Sofie Luise Zarda

Newer solid-phase peptide synthesis and release strategies enable the production of short peptides with high purity, allowing direct screening for desired bioactivity without prior chromatographic purification. However, the maximum number of peptides that ...

2024

Influence of model uncertainty and long term deformations in action effects calculation in reinforced concrete structures

Xhemsi Malja

Most codes of practice adopt a semi probabilistic design approach for the dimensioning and assessment of structures. Accordingly, structural safety is ensured by performing limit state verifications using design values determined with adequately calibrated ...

EPFL2024

A diversity-driven discovery of potential nanoporous materials for energy-related applications

Sauradeep Majumdar

The design and discovery of potential novel materials is critical for the advancement of climate change mitigation technologies. In this respect, metal-organic frameworks (MOFs) have received considerable attention over the last two decades. The combinatio ...

EPFL2024

Computational Homogenization for Inverse Design of Surface-based Inflatables

Mark Pauly, Florin Isvoranu, Francis Julian Panetta, Yingying Ren, Seiichi Eduardo Suzuki Erazo, Uday Kusupati

Surface-based inflatables are composed of two thin layers of nearly inextensible sheet material joined together along carefully selected fusing curves. During inflation, pressure forces separate the two sheets to maximize the enclosed volume. The fusing c ...

Association for Computing Machinery (ACM)2024