arXiv subjects

Philippe Formont

Publications and source records attributed to Philippe Formont.

7 recordsLinked to original sources

arXiv2026

MolRGen: A Training and Evaluation Setting for De Novo Molecular Generation with Reasonning Models

Recent reasoning-based large language models have shown strong performance on tasks with verifiable outcomes, but their use in de novo molecular generation remains limited by the lack of training environments where rewards can be computed without reference molecules. We introduce MolRGen, a benchmark and molecular verifier for training and evaluating reasoning LLMs on de novo molecular generation. MolRGen contains approximately 4,500 protein-pocket targets, resulting in 50k multi-objective optimization prompts combining docking scores with molecular properties such as QED, synthetic accessibility, logP, and physicochemical descriptors. Unlike caption-based generation or molecule-editing benchmarks, MolRGen evaluates molecules proposed from scratch by computing rewards at generation time. We benchmark general-purpose and chemistry-specialized open-source LLMs and introduce a diversity-aware top-k metric to measure whether models can generate a diverse set of high-scoring molecules. Finally, we use the verifier to fine-tune a 128B LLM with GRPO, showing improved performance, at the cost of a diversity-exploitation trade-off. MolRGen provides a scalable testbed for studying verifier-based reasoning and reinforcement learning in molecular design.

cs.LG↗

arXiv2025

Learning Task-Agnostic Representations through Multi-Teacher Distillation

Casting complex inputs into tractable representations is a critical step across various fields. Diverse embedding models emerge from differences in architectures, loss functions, input modalities and datasets, each capturing unique aspects of the input. Multi-teacher distillation leverages this diversity to enrich representations but often remains tailored to specific tasks. In this paper, we introduce a task-agnostic framework based on a ``majority vote" objective function. We demonstrate that this function is bounded by the mutual information between student and teachers' embeddings, leading to a task-agnostic distillation loss that eliminates dependence on task-specific labels or prior knowledge. Our evaluations across text, vision models, and molecular modeling show that our method effectively leverages teacher diversity, resulting in representations enabling better performance for a wide range of downstream tasks such as classification, clustering, or regression. Additionally, we train and release state-of-the-art embedding models, enhancing downstream performance in various modalities.

cs.LG↗

arXiv2025

Statistical Deficiency for Task Inclusion Estimation

Tasks are central in machine learning, as they are the most natural objects to assess the capabilities of current models. The trend is to build general models able to address any task. Even though transfer learning and multitask learning try to leverage the underlying task space, no well-founded tools are available to study its structure. This study proposes a theoretically grounded setup to define the notion of task and to compute the {\bf inclusion} between two tasks from a statistical deficiency point of view. We propose a tractable proxy as information sufficiency to estimate the degree of inclusion between tasks, show its soundness on synthetic data, and use it to reconstruct empirically the classic NLP pipeline.

cs.LG↗

arXiv2025

Membership Inference Risks in Quantized Models: A Theoretical and Empirical Study

Quantizing machine learning models has demonstrated its effectiveness in lowering memory and inference costs while maintaining performance levels comparable to those of the original models. In this work, we investigate the impact of quantization procedures on privacy in data-driven models, focusing on their vulnerability to membership inference attacks. Membership Inference Security (MIS) has recently been proposed to characterize the privacy of machine learning models against the most powerful (and possibly unknown) attacks. However, quantifying MIS appears to be computationally very difficult. In this paper, we propose a new MIS indicator for post-training quantization procedures of machine learning models that minimizes an empirical loss. This new indicator is a byproduct of a theoretical asymptotic analysis of the MIS in this context. We also present a methodology for empirically estimating our MIS indicator. Using synthetic datasets and real-world data (in the context of drug discovery), we demonstrate the effectiveness of our approach in assessing and ranking the MIS of different quantizers.

stat.ML↗

arXiv2024

When is an Embedding Model More Promising than Another?

Embedders play a central role in machine learning, projecting any object into numerical representations that can, in turn, be leveraged to perform various downstream tasks. The evaluation of embedding models typically depends on domain-specific empirical approaches utilizing downstream tasks, primarily because of the lack of a standardized framework for comparison. However, acquiring adequately large and representative datasets for conducting these assessments is not always viable and can prove to be prohibitively expensive and time-consuming. In this paper, we present a unified approach to evaluate embedders. First, we establish theoretical foundations for comparing embedding models, drawing upon the concepts of sufficiency and informativeness. We then leverage these concepts to devise a tractable comparison criterion (information sufficiency), leading to a task-agnostic and self-supervised ranking procedure. We demonstrate experimentally that our approach aligns closely with the capability of embedding models to facilitate various downstream tasks in both natural language processing and molecular biology. This effectively offers practitioners a valuable tool for prioritizing model trials.

cs.LG↗

arXiv2024

A Strong Baseline for Molecular Few-Shot Learning

Few-shot learning has recently attracted significant interest in drug discovery, with a recent, fast-growing literature mostly involving convoluted meta-learning strategies. We revisit the more straightforward fine-tuning approach for molecular data, and propose a regularized quadratic-probe loss based on the the Mahalanobis distance. We design a dedicated block-coordinate descent optimizer, which avoid the degenerate solutions of our loss. Interestingly, our simple fine-tuning approach achieves highly competitive performances in comparison to state-of-the-art methods, while being applicable to black-box settings and removing the need for specific episodic pre-training strategies. Furthermore, we introduce a new benchmark to assess the robustness of the competing methods to domain shifts. In this setting, our fine-tuning baseline obtains consistently better results than meta-learning methods.

cs.LG↗

arXiv2024

$\texttt{COSMIC}$: Mutual Information for Task-Agnostic Summarization Evaluation

Assessing the quality of summarizers poses significant challenges. In response, we propose a novel task-oriented evaluation approach that assesses summarizers based on their capacity to produce summaries that are useful for downstream tasks, while preserving task outcomes. We theoretically establish a direct relationship between the resulting error probability of these tasks and the mutual information between source texts and generated summaries. We introduce $\texttt{COSMIC}$ as a practical implementation of this metric, demonstrating its strong correlation with human judgment-based metrics and its effectiveness in predicting downstream task performance. Comparative analyses against established metrics like $\texttt{BERTScore}$ and $\texttt{ROUGE}$ highlight the competitive performance of $\texttt{COSMIC}$.

cs.CL↗