arXiv subjects

Yuchen Lou

Publications and source records attributed to Yuchen Lou.

7 recordsLinked to original sources

arXiv2026

Six Open Questions in Machine-Learned Interatomic Potential Foundation Models

Machine-learned interatomic potentials (MLIPs) have had a profound impact on molecular modelling in recent years, promising to resolve the long-standing tension between the scale and accuracy of simulations. There has been a proliferation of new models and designs, and recently the paradigm of ``foundational'' MLIPs has become prevalent. Broadly speaking, foundation models are trained on large diverse datasets and promise to work well for new systems with minimal updates required. However, in such a new and fast moving field, there are many unanswered questions. In this article, we set out to articulate and explore what we see as the most important among these questions. We start by developing a working definition for foundational MLIPs and use this definition to frame the subsequent open questions. Despite the rapid progress in the field of MLIP models, we believe that these are fundamental questions which will continue to define cutting edge research in MLIPs in the years to come.

cond-mat.mtrl-sci↗

arXiv2026

A Decomposition Framework for Nonlinear Nonconvex Two-Stage Optimization

We propose a new decomposition framework for continuous nonlinear constrained two-stage optimization, where both first- and second-stage problems can be nonconvex. A smoothing technique based on an interior-point formulation renders the optimal solution of the second-stage problem differentiable with respect to the first-stage parameters. As a consequence, efficient off-the-shelf optimization packages can be utilized. We show that the solution of the nonconvex second-stage problem behaves locally like a differentiable function so that existing proofs can be applied to prove the convergence of the iterates to first-order optimal points for the first-stage. We also prove fast local convergence of the algorithm as the barrier parameter is driven to zero. Numerical experiments for large-scale instances demonstrate the computational advantages of the decomposition framework.

math.OC↗

arXiv2026

Parameter-Efficient Subspace Optimization for LLM Fine-Tuning

This paper develops a new perspective on parameter-efficient fine-tuning (PEFT) for LLMs, inspired by classical subspace minimization. We introduce a unifying framework, Parameter-Efficient Subspace Optimization (PESO), which recovers existing methods such as LoRA and connects them to the principled algorithmic and theoretical foundations of subspace optimization. This connection highlights a natural ``exploration--exploitation'' view of subspace methods, guiding the design of new algorithms that achieve strong convergence performance while still preserving memory efficiency. We instantiate the framework into a practical algorithm, PESO-LoRA, based on a LoRA-type parameterization. Importantly, we provide convergence guarantees stated in the full-parameter space for the induced update, addressing a key limitation of LoRA-style analyses that only track low-dimensional factors. Empirically, PESO-LoRA improves over strong PEFT baselines on standard fine-tuning benchmarks.

math.OC↗

arXiv2025

Globally Solving Concave Quadratic Programs via Doubly Nonnegative Relaxation

We consider the problem of maximizing a convex quadratic function over a bounded polyhedral set. We design a new framework based on SDP relaxations and cutting plane methods for solving the associated reference value problem. The major novelty is a new way to generate valid cuts through the doubly nonnegative (DNN) relaxation. We establish various theoretical properties of the DNN relaxation, including its equivalence with the Shor relaxation of an equivalent quadratically constrained problem, the strong duality, and the generation of valid cuts from an approximate solution of the DNN relaxation returned by an arbitrary SDP solver. Computational results on both real and synthetic data demonstrate the efficiency of the proposed method and its ability to solve high-dimensional problems with dense data. In particular, our new algorithm successfully solves in 3 days the reference value problem arising from computational biology for a dataset containing more than 300,000 instances of dimension 78. In contrast, CPLEX or Gurobi is estimated to require years of computational time for the same dataset on the same computing platform.

math.OC↗

arXiv2024

Design Guidelines for Noise-Tolerant Optimization with Applications in Robust Design

The development of nonlinear optimization algorithms capable of performing reliably in the presence of noise has garnered considerable attention lately. This paper advocates for strategies to create noise-tolerant nonlinear optimization algorithms by adapting classical deterministic methods. These adaptations follow certain design guidelines described here, which make use of estimates of the noise level in the problem. The application of our methodology is illustrated by the development of a line search gradient projection method, which is tested on an engineering design problem. It is shown that a new self-calibrated line search and noise-aware finite-difference techniques are effective even in the high noise regime. Numerical experiments investigate the resiliency of key algorithmic components. A convergence analysis of the line search gradient projection method establishes convergence to a neighborhood of stationarity.

math.OC↗

arXiv2024

Discovery of highly anisotropic dielectric crystals with equivariant graph neural networks

Anisotropy in crystals plays a pivotal role in many technological applications. For example, anisotropic electronic and thermal transport are thought to be beneficial for thermoelectric applications, while anisotropic mechanical properties are of interest for emerging metamaterials, and anisotropic dielectric materials have been suggested as a novel platform for dark matter detection. Understanding and tailoring anisotropy in crystals is therefore essential for the design of next-generation functional materials. To date, however, most data-driven approaches have focused on the prediction of scalar crystal properties, such as the spherically averaged dielectric tensor or the bulk and shear elastic moduli. Here, we adopt the latest approaches in equivariant graph neural networks to develop a model that can predict the full dielectric tensor of crystals. Our model, trained on the Materials Project dataset of c.a. 6,700 dielectric tensors, achieves state-of-the-art accuracy in scalar dielectric prediction in addition to capturing the directional response. We showcase the performance of the model by discovering crystals with almost isotropic connectivity but highly anisotropic dielectric tensors, thereby broadening our knowledge of the structure-property relationships in dielectric crystals.

cond-mat.mtrl-sci↗

arXiv2021

A Zeroth-Order Block Coordinate Descent Algorithm for Huge-Scale Black-Box Optimization

We consider the zeroth-order optimization problem in the huge-scale setting, where the dimension of the problem is so large that performing even basic vector operations on the decision variables is infeasible. In this paper, we propose a novel algorithm, coined ZO-BCD, that exhibits favorable overall query complexity and has a much smaller per-iteration computational complexity. In addition, we discuss how the memory footprint of ZO-BCD can be reduced even further by the clever use of circulant measurement matrices. As an application of our new method, we propose the idea of crafting adversarial attacks on neural network based classifiers in a wavelet domain, which can result in problem dimensions of over 1.7 million. In particular, we show that crafting adversarial examples to audio classifiers in a wavelet domain can achieve the state-of-the-art attack success rate of 97.9%.

math.OC↗