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

Computational drug development for membrane protein targets

Pierre Vogel, Henning Paul-Julius Stahlberg, Dongchun Ni, Babatunde Edukpe Ekundayo, Shuguang Yuan

The application of computational biology in drug development for membrane protein targets has experienced a boost from recent developments in deep learning-driven structure prediction, increased speed and resolution of structure elucidation, machine learni ...

2024

Predicting the long-term collective behaviour of fish pairs with deep learning

Francesco Mondada, Alexandre Massoud Alahi, Vaios Papaspyros

Modern computing has enhanced our understanding of how social interactions shape collective behaviour in animal societies. Although analytical models dominate in studying collective behaviour, this study introduces a deep learning model to assess social in ...

2024

Resource-Efficient Continual Learning for Personalized Online Seizure Detection

David Atienza Alonso, Giovanni Ansaloni, José Angel Miranda Calero, Jonathan Dan, Amirhossein Shahbazinia, Flavio Ponzina

Epilepsy, a major neurological disease, requires careful diagnosis and treatment. However, the detection of epileptic seizures remains a significant challenge. Current clinical practice relies on expert analysis of EEG signals, a process that is time-consu ...

IEEE2024

Adaptive projected variational quantum dynamics

Giuseppe Carleo, David Linteau, Stefano Barison

We propose an adaptive quantum algorithm to prepare accurate variational time evolved wave functions. The method is based on the projected variational quantum dynamics (pVQD) algorithm, that performs a global optimization with linear scaling in the number ...

Amer Physical Soc2024

From Sequence to Dynamics to Function: Computational Design of Allostery and Ligand Selectivity in G-Protein Coupled Receptors

Mahdi Hijazi

The phenomenon of allostery, a general property in proteins that has been heralded as "the second secret of life" remains elusive to our understanding and even more challenging to incorporate into protein design. One example of allosteric proteins with gre ...

EPFL2024

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

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

Augmenting large language models with chemistry tools

Philippe Schwaller, Oliver Tobias Schilter, Andres Camilo Marulanda Bran, Carlo Baldassari

Large language models (LLMs) have shown strong performance in tasks across domains but struggle with chemistry-related problems. These models also lack access to external knowledge sources, limiting their usefulness in scientific applications. We introduce ...

Nature Portfolio2024

An Iterative Adaptive Dynamic Programming Approach for Macroscopic Fundamental Diagram-Based Perimeter Control and Route Guidance

Nikolaos Geroliminis, Can Chen

Macroscopic fundamental diagrams (MFDs) have been widely adopted to model the traffic flow of large-scale urban networks. Coupling perimeter control and regional route guidance (PCRG) is a promising strategy to decrease congestion heterogeneity and reduce ...

Informs2024

Towards practical reinforcement learning for tokamak magnetic control

Federico Alberto Alfredo Felici, Cristian Galperti, Jonas Buchli, Brendan Tracey

Reinforcement learning (RL) has shown promising results for real-time control systems, including the domain of plasma magnetic control. However, there are still significant drawbacks compared to traditional feedback control approaches for magnetic confinem ...

Elsevier Science Sa2024

Multi-temporal forest monitoring in the Swiss Alps with knowledge-guided deep learning

Devis Tuia, Gaston Jean Lenczner, Thiên-Anh Claris Nguyen, Marc Conrad Russwurm

Monitoring forests, in particular their response to climate and land use change, requires studying long time scales. While efficient deep learning methods have been developed to process short time series of satellite imagery, leveraging long time series of ...

Elsevier Science Inc2024