Théo Saulus

Ali Ramlaoui, Théo Saulus, Basile Terver et al.

Rapid advancements in machine learning (ML) are transforming materials science by significantly speeding up material property calculations. However, the proliferation of ML approaches has made it challenging for scientists to keep up with the most promising techniques. This paper presents an empirical study on Geometric Graph Neural Networks for 3D atomic systems, focusing on the impact of different (1) canonicalization methods, (2) graph creation strategies, and (3) auxiliary tasks, on performance, scalability and symmetry enforcement. Our findings and insights aim to guide researchers in selecting optimal modeling components for molecular modeling tasks.

Théo Saulus, Simon Lacoste-Julien, Dhanya Sridhar

Causal abstractions formalize when a high-level structural causal model (SCM) captures the interventional behavior of a lower-level SCM. Existing applications of this notion largely follow a hypothesis-testing paradigm: an expert proposes a candidate high-level model and then evaluates if the low-level system implements it. We study the complementary problem of learning a high-level model directly from low-level measurements. Our contributions leverage hypotheses from low-rank causal discovery, and can be summarized as follows: (1) we show that observations generated by a low-rank graph induce latents that form a causal abstraction, (2) we provide identifiability results about these latents, and (3) we propose a practical objective to learn this high-level SCM.

Shruti Joshi, Théo Saulus, Wieland Brendel et al.

Identifiability in representation learning is commonly evaluated using standard metrics (e.g., MCC, DCI, R^2) on synthetic benchmarks with known ground-truth factors. These metrics are assumed to reflect recovery up to the equivalence class guaranteed by identifiability theory. We show that this assumption holds only under specific structural conditions: each metric implicitly encodes assumptions about both the data-generating process (DGP) and the encoder. When these assumptions are violated, metrics become misspecified and can produce systematic false positives and false negatives. Such failures occur both within classical identifiability regimes and in post-hoc settings where identifiability is most needed. We introduce a taxonomy separating DGP assumptions from encoder geometry, use it to characterise the validity domains of existing metrics, and release an evaluation suite for reproducible stress testing and comparison.