Publications associées à Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening

Publications associées (55)

Exploiting Representation Similarities in Self-Supervised Learning for Vision Tasks

Recent progress in computer vision has been driven by a simple yet transformative observation: the potential of 30-year-old neural networks can be unlocked by massively scaling their parameters and the amount of human-labeled training data. This breakthrou ...

EPFL2025

Harnessing Porous Materials for Efficient Gas Capture: A Computational Exploration of Structure, Function, and Workflow Automation

Miriam Jasmin Pougin

Industrial chemistry heavily relies on traditional separation methods which are both energy-demanding and environmentally detrimental. This thesis addresses critical separation challenges, specifically carbon capture applications and the separation of ethy ...

EPFL2024

Modelleyen: Continual Learning and Planning via Structured Modelling of Environment Dynamics

Boi Faltings, Zeki Doruk Erden

The current machine learning paradigm relies on continuous representations and fixed neural network architectures to approximate environmental structures, leading to challenges with continual learning, internal structure design, and goal-directed behavior ...

Springer Science and Business Media Deutschland GmbH2025

Deep learning-based recommendation system for metal-organic frameworks (MOFs)

Berend Smit, Kevin Maik Jablonka, Xiaoqi Zhang

This work presents a recommendation system for metal-organic frameworks (MOFs) inspired by online content platforms. By leveraging the unsupervised Doc2Vec model trained on document-structured intrinsic MOF characteristics, the model embeds MOFs into a hig ...

Royal Soc Chemistry2024

Explainable modeling for wind power forecasting: A Glass-Box model with high accuracy

Fernando Porté Agel, Jiannong Fang, Wenlong Liao

Machine learning models (e.g., neural networks) achieve high accuracy in wind power forecasting, but they are usually regarded as black boxes that lack interpretability. To address this issue, the paper proposes a glass-box model that combines high accurac ...

2025

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

LIONHEART: A Layer-based Mapping Framework for Heterogeneous Systems with Analog In-Memory Computing Tiles

David Atienza Alonso, Giovanni Ansaloni, Marina Zapater Sancho, Irem Boybat Kara, Flavio Ponzina, Joshua Alexander Harrison Klein, Yuxuan Wang, Abu Sebastian

When arranged in a crossbar configuration, resistive memory devices can be used to execute Matrix-Vector Multiplications (MVMs), the most dominant operation of many Machine Learning (ML) algorithms, in constant time complexity. Nonetheless, when performing ...

Institute of Electrical and Electronics Engineers (IEEE)2025

Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Shubhajit Das, Jacob Terence Blaskovits

Frustrated Lewis pairs (FLPs), featuring reactive combinations of Lewis acids and Lewis bases, have been utilized for myriad metal-free homogeneous catalytic processes. Immobilizing the active Lewis sites to a solid support, especially to porous scaffolds, ...

Amer Chemical Soc2024

Computational design of complex protein folds and soluble analogs of membrane proteins

Casper Alexander Goverde

Proteins are the molecular machines of life, driving essential biological processes such as enzymatic catalysis, cellular signaling, and immune responses. The ability to design entirely new proteins with desired structures and functions has immense implica ...

EPFL2025

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

Bulk measurement of membrane permeability for random cyclic peptides in living cells to guide drug development

Nathan Moïse De Sadeleer, Christian Heinis, Alexander Lund Nielsen, Anne Sofie Luise Zarda, Rebecca Manuela Neeser

Cyclic peptides are attractive for drug discovery due to their excellent binding properties and the potential to cross cell membranes. However, by far not all cyclic peptides are cell permeable, and measuring or predicting their membrane permeability is no ...

Wiley2025

Inverse design of metal-organic frameworks for direct air capture of CO2via deep reinforcement learning

Berend Smit, Sauradeep Majumdar, Xiaoqi Zhang

The combination of several interesting characteristics makes metal-organic frameworks (MOFs) a highly sought-after class of nanomaterials for a broad range of applications like gas storage and separation, catalysis, drug delivery, and so on. However, the e ...

Royal Soc Chemistry2024

Overcoming Distribution Shifts and Imbalance Challenges in Representation Learning for Deep Regression Models

Ismail Nejjar

Deep learning has shown remarkable potential for industrial applications, particularly in predictive maintenance and condition monitoring. A key challenge in this domain is prognostics, specifically predicting the Remaining Useful Life (RUL) of assets - a ...

EPFL2025

Weighting Pseudo-labels via High-Activation Feature Index Similarity and Object Detection for Semi-supervised Segmentation

Minh Hieu Lê

Semi-supervised semantic segmentation methods leverage unlabeled data by pseudo-labeling them. Thus the success of these methods hinges on the reliability of the pseudo-labels. Existing methods mostly choose high-confidence pixels in an effort to avoid err ...

Springer Science and Business Media Deutschland GmbH2025

Functionalized Å-scale Pores in Graphene for Carbon Capture

Kuang-Jung Hsu

Single-layer graphene, hosting a high density of functionalized molecular-sieving atom-thick pores, is considered to be an excellent material for gas separation membranes. These functionalized atom-thick pores enable the shortest transport pathway across t ...

EPFL2024

Design and Synthesis of Bio-based Amphiphiles from Lignocellulosic Biomass

Songlan Sun

In the pursuit of a carbon-neutral chemical industry, minimizing fossil feedstock consumption while integrating renewable carbon sources is imperative. Surfactants, inherently amphiphilic, pose challenges in separation and recovery processes. Given their e ...

EPFL2024

Person Re-Identification and its Application to Multi-Object Tracking

Vladimir Dominic K. Somers

Multi-Object Tracking (MOT) is a fundamental computer vision task that involves detecting objects of interest in video frames and associating detections of the same object across time to form trajectories. For association, appearance cues, extracted throug ...

EPFL2025

SaliencyMix plus : Noise-Minimized Image Mixing Method With Saliency Map in Data Augmentation

Zhixiong Jin

Data augmentation is vital in deep learning for enhancing model robustness by artificially expanding training datasets. However, advanced methods like CutMix blend images and assign labels based on pixel ratios, often introducing label noise by neglecting ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2025

A Simple, Transition Metal Catalyst-Free Method for the Design of Complex Organic Building Blocks Used to Construct Porous Metal-Organic Frameworks

Wendy Lee Queen, Ilia Kochetygov, Till Marian Schertenleib, Jordi Espin Marti, Anita Justin, Jocelyn Richard Roth, Nazanin Taheri

The design of metal-organic frameworks (MOFs) having large pore sizes and volumes often requires the use of complex organic ligands, currently synthesized using costly and time-consuming palladium-catalyzed coupling chemistry. Thus, in the present work, a ...

Wiley-VCH Verlag GmbH2023

A comparative analysis of gene expression profiling by statistical and machine learning approaches

Anaïs Betsabeh Haget, Maria Boulougouri

Motivation Many machine learning (ML) models developed to classify phenotype from gene expression data provide interpretations for their decisions, with the aim of understanding biological processes. For many models, including neural networks, interpretati ...

OXFORD UNIV PRESS2025