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 ...
In light of the challenges posed by climate change and the goals of the Paris Agreement, electricity generation is shifting to a more renewable and decentralized pattern, while the operation of systems like buildings is increasingly electrified. This calls ...
In this thesis, we study the mechanics of tight physical knots. Knots are omnipresent in surgery, climbing, and sailing, with disastrous consequences when the filament or the rope fails to perform its function. Even if the importance of mechanical analysis ...
We present an algorithmic approach to discover, study, and design multistable elastic knots. Elastic knots are physical realizations of closed curves embedded in 3-space. When endowed with the material thickness and bending resistance of a physical wire, t ...
Knots are the weakest link in surgical sutures, serving as mechanical ligatures between filaments. Exceeding their safe operational limits can cause fatal complications. The empirical nature of present guidelines calls for a predictive understanding of the ...
This thesis is a study of the global well-posedness of the Cauchy problems for half-wave maps from the Minkowski space of dimension n+1 to the 2-dimensional sphere and the hyperbolic plane. The work is mainly based on the results from Krieger-Sire 17' in ...
Graph machine learning offers a powerful framework with natural applications in scientific fields such as chemistry, biology and material sciences.
By representing data as a graph, we encode the prior knowledge that the data is composed of a set of entiti ...
We propose ordering-based approaches for learning the maximal ancestral graph (MAG) of a structural equation model (SEM) up to its Markov equivalence class (MEC) in the presence of unobserved variables. Existing ordering-based methods in the literature rec ...
Association for the Advancement of Artificial Intelligence (AAAI)2023
This work presents a graph neural network (GNN) framework for solving the maximum independent set (MIS) problem, inspired by dynamic programming (DP). Specifically, given a graph, we propose a DP-like recursive algorithm based on GNNs that firstly construc ...
When can a unimodular random planar graph be drawn in the Euclidean or the hyperbolic plane in a way that the distribution of the random drawing is isometry-invariant? This question was answered for one-ended unimodular graphs in Benjamini and Timar, using ...
