arXiv subjects

Yulia Pimonova

Publications and source records attributed to Yulia Pimonova.

4 recordsLinked to original sources

arXiv2026

Interpretable Meta-Learning for Multi-Objective Chemical Search

Navigating the vast space of synthetically accessible molecules demands surrogate models that are interpretable and capable of handling multiple competing objectives at the same time. Deep learning approaches struggle to satisfy them under the computational constraints of quantum-level chemistry. Here, we introduce a modular pipeline that combines interpretable linear meta-learning models and adaptive-confidence uncertainty quantification into an Efficient Global Optimization (EGO) framework for multi-objective molecular discovery. For the first time, linear meta-learning is deployed in a multi-objective chemical search setting: by training across chemical objectives and cheap auxiliary properties, the meta-learned surrogates acquire transferable chemical knowledge that adapts rapidly to new objectives from limited data. Evaluated empirically on a real large scale search for spin-crossover metal-organic complexes, the baseline performs 78% worse in Pareto sense than the meta-learning alternative. We also address the calibration challenges inherent to active search. Since optimal candidates typically lie precisely in the distributional tails, standard uncertainty estimates fail. We introduce an adaptive confidence-tuning algorithm that dynamically recalibrates the exploration-exploitation trade-off as the molecular search evolves. Empirically, dynamic confidence tuning further dominates over 50% of the statically calibrated front.

cs.CE↗

arXiv2025

Effects of Structural Allocation of Geometric Task Diversity in Linear Meta-Learning Models

Meta-learning aims to leverage information across related tasks to improve prediction on unlabeled data for new tasks when only a small number of labeled observations are available ("few-shot" learning). Increased task diversity is often believed to enhance meta-learning by providing richer information across tasks. However, recent work by Kumar et al. (2022) shows that increasing task diversity, quantified through the overall geometric spread of task representations, can in fact degrade meta-learning prediction performance across a range of models and datasets. In this work, we build on this observation by showing that meta-learning performance is affected not only by the overall geometric variability of task parameters, but also by how this variability is allocated relative to an underlying low-dimensional structure. Similar to Pimonova et al. (2025), we decompose task-specific regression effects into a structurally informative component and an orthogonal, non-informative component. We show theoretically and through simulation that meta-learning prediction degrades when a larger fraction of between-task variability lies in orthogonal, non-informative directions, even when the overall geometric variability of tasks is held fixed.

stat.ML↗

arXiv2025

Meta-Learning Linear Models for Molecular Property Prediction

Chemists in search of structure-property relationships face great challenges due to limited high quality, concordant datasets. Machine learning (ML) has significantly advanced predictive capabilities in chemical sciences, but these modern data-driven approaches have increased the demand for data. In response to the growing demand for explainable AI (XAI) and to bridge the gap between predictive accuracy and human comprehensibility, we introduce LAMeL - a Linear Algorithm for Meta-Learning that preserves interpretability while improving the prediction accuracy across multiple properties. While most approaches treat each chemical prediction task in isolation, LAMeL leverages a meta-learning framework to identify shared model parameters across related tasks, even if those tasks do not share data, allowing it to learn a common functional manifold that serves as a more informed starting point for new unseen tasks. Our method delivers performance improvements ranging from 1.1- to 25-fold over standard ridge regression, depending on the domain of the dataset. While the degree of performance enhancement varies across tasks, LAMeL consistently outperforms or matches traditional linear methods, making it a reliable tool for chemical property prediction where both accuracy and interpretability are critical.

cs.LG↗

arXiv2025

Ensemble Knowledge Distillation for Machine Learning Interatomic Potentials

The quality of machine learning interatomic potentials (MLIPs) strongly depends on the quantity of training data as well as the quantum chemistry (QC) level of theory used. Datasets generated with high-fidelity QC methods are typically restricted to small molecules and may be missing energy gradients, which make it difficult to train accurate MLIPs. We present an ensemble knowledge distillation (EKD) method to improve MLIP accuracy when trained to energy-only datasets. First, multiple teacher models are trained to QC energies and then generate atomic forces for all configurations in the dataset. Next, the student MLIP is trained to both QC energies and to ensemble-averaged forces generated by the teacher models. We apply this workflow on the ANI-1ccx dataset where the configuration energies computed at the coupled cluster level of theory. The resulting student MLIPs achieve new state-of-the-art accuracy on the COMP6 benchmark and show improved stability for molecular dynamics simulations.

physics.chem-ph↗