Publications related to Genetic Optimization of Training Sets for Improved Machine Learning Models of Molecular Properties

Related publications (38)

Scaling the Modalities in Multimodal Foundation Models

Having a single neural network to handle a wide and varied range of tasks and modalities has been a long-standing goal. Such a model brings notable advantages, such as test-time computational efficiency, modality fusion, and reduced model size. Our goal in ...

EPFL2025

Programming Light Propagation for Efficient Artificial Intelligence

Ilker Oguz

Contemporary artificial intelligence (AI) models' exponentially growing complexity translates to their expanding skill sets. They can create language or image content mimicking human creativity and understanding, becoming indispensable tools in education, ...

EPFL2025

Data-driven dynamic friction models based on Recurrent Neural Networks

Gaëtan Bixente Cortes, Antonio Joaquin Garcia Suarez

In this concise contribution, it is demonstrated that Recurrent Neural Networks (RNNs) based on Gated Recurrent Unit (GRU) architecture, possess the capability to learn the complex dynamics of rate-and-state friction (RSF) laws from synthetic data. The dat ...

2025

LIU-NET: lightweight Inception U-Net for efficient brain tumor segmentation from multimodal 3D MRI images

Zaffar Ahmed Shaikh

Segmenting brain tumors is a critical task in medical imaging that relies on advanced deep-learning methods. However, effectively handling complex tumor regions requires more comprehensive and advanced strategies to overcome challenges such as computationa ...

2025

From Preprocessing to Evaluation: The Role of External Knowledge in Advancing Language Models and Machine Translation

Georgios Vernikos

Machine translation (MT) systems and language models (LMs) have demonstrated impressive performance in recent years, driven by advances in architecture, algorithms, and the scaling of parameters and training data. Despite the ability of these models to int ...

EPFL2025

Bayes-optimal learning of deep random networks of extensive-width*

Lenka Zdeborová, Florent Gérard Krzakala, Hugo Chao Cui

We consider the problem of learning a target function corresponding to a deep, extensive-width, non-linear neural network with random Gaussian weights. We consider the asymptotic limit where the number of samples, the input dimension and the network width ...

IOP Publishing Ltd2025

Inherent Structural Descriptors Via Machine Learning

Antonio Tinti

Finding proper collective variables for complex systems and processes is one of the most challenging tasks in simulations, which limits the interpretation of experimental and simulated data and the application of enhanced sampling techniques. Here, we prop ...

IOP Publishing Ltd2025

Deep learning for enhancement of low-resolution and noisy scanning probe microscopy images

Georg Fantner, Marcos Penedo Garcia

In this study, we employed traditional methods and deep learning models to improve resolution and quality of low-resolution AFM images made under standard ambient scanning. Both traditional methods and deep learning models were benchmarked and quantified r ...

Beilstein Institut2025

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Machine learning-aided generative molecular design

Philippe Schwaller, Jeff Guo

Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...

Nature Portfolio2024

DiffAirfoil: An Efficient Novel Airfoil Sampler Based on Latent Space Diffusion Model for Aerodynamic Shape Optimization

Edouard Robert Albert Patrick Dufour, Colin Pelletier, Pascal Fua, Zhen Wei

Surrogate-based optimization is widely used for aerodynamic shape optimization, and its effectiveness depends on representative sampling of the design space. However, traditional sampling methods are hard-pressed to effectively sample high-dimensional desi ...

2024

Infusing structured knowledge priors in neural models for sample-efficient symbolic reasoning

Mattia Atzeni

The ability to reason, plan and solve highly abstract problems is a hallmark of human intelligence. Recent advancements in artificial intelligence, propelled by deep neural networks, have revolutionized disciplines like computer vision and natural language ...

EPFL2024

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

On the Generalization of Stochastic Gradient Descent with Momentum

Volkan Cevher, Kimon Antonakopoulos

While momentum-based accelerated variants of stochastic gradient descent (SGD) are widely used when training machine learning models, there is little theoretical understanding on the generalization error of such methods. In this work, we first show that th ...

Microtome Publishing2024

Thermal transport of glasses via machine learning driven simulations

Federico Grasselli, Paolo Pegolo

Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational standpoint, the che ...

Frontiers Media Sa2024

Few-shot Learning for Efficient and Effective Machine Learning Model Adaptation

Arnout Jan J Devos

Machine learning (ML) enables artificial intelligent (AI) agents to learn autonomously from data obtained from their environment to perform tasks. Modern ML systems have proven to be extremely effective, reaching or even exceeding human intelligence. Altho ...

EPFL2024

Augmented Memory: Sample-Efficient Generative Molecular Design with Reinforcement Learning

Philippe Schwaller, Jeff Guo

Sample efficiency is a fundamental challenge in de novo molecular design. Ideally, molecular generative models should learn to satisfy a desired objective under minimal calls to oracles (computational property predictors). This problem becomes more apparen ...

Amer Chemical Soc2024

Sparse autoregressive neural networks for classical spin systems

Giuseppe Carleo, Dian Wu, Indaco Biazzo

Efficient sampling and approximation of Boltzmann distributions involving large sets of binary variables, or spins, are pivotal in diverse scientific fields even beyond physics. Recent advances in generative neural networks have significantly impacted this ...

Iop Publishing Ltd2024

Scalable constrained optimization

Maria-Luiza Vladarean

Modern optimization is tasked with handling applications of increasingly large scale, chiefly due to the massive amounts of widely available data and the ever-growing reach of Machine Learning. Consequently, this area of research is under steady pressure t ...

EPFL2024

Machine Learning for Screening Small Molecules as Passivation Materials for Enhanced Perovskite Solar Cells

Mohammad Khaja Nazeeruddin, Bin Ding, Xianfu Zhang

Utilization of small molecules as passivation materials for perovskite solar cells (PSCs) has gained significant attention recently, with hundreds of small molecules demonstrating passivation effects. In this study, a high-accuracy machine learning model i ...

Wiley-VCH Verlag Gmbh2024