Related papers: Improving robustness and training efficiency of ma…

Machine learning potentials (MLPs) for atomistic simulations have an enormous prospective impact on materials modeling, offering orders of magnitude speedup over density functional theory (DFT) calculations without appreciably sacrificing…

Machine-learned interatomic potentials can offer near first-principles accuracy but are computationally expensive, limiting their application to large-scale molecular dynamics simulations. Inspired by quantum mechanics/molecular mechanics…

Metal-organic frameworks (MOFs) are porous crystalline materials with broad applications such as carbon capture and drug delivery, yet accurately predicting their 3D structures remains a significant challenge. While Large Language Models…

Traditional atomistic machine learning (ML) models serve as surrogates for quantum mechanical (QM) properties, predicting quantities such as dipole moments and polarizabilities, directly from compositions and geometries of atomic…

Federated Learning (FL) is a promising paradigm for realizing edge intelligence, allowing collaborative learning among distributed edge devices by sharing models instead of raw data. However, the shared models are often assumed to be ideal,…

The tradeoff between precision and performance in molecular simulations can nowadays be addressed by machine-learned force fields (MLFF), which combine \textit{ab initio} accuracy with force field numerical efficiency. Different from…

Hybrid beamforming (HBF) design is a crucial stage in millimeter wave (mmWave) multi-user multi-input multi-output (MU-MIMO) systems. However, conventional HBF methods are still with high complexity and strongly rely on the quality of…

For many machine learning applications in science, data acquisition, not training, is the bottleneck even when avoiding experiments and relying on computation and simulation. Correspondingly, and in order to reduce cost and carbon…

Reinforcement learning (RL) has emerged as an effective post-training paradigm for enhancing the reasoning capabilities of multimodal large language model (MLLM). However, current RL pipelines often suffer from training inefficiencies…

Machine-learning force fields (MLFF) should be accurate, computationally and data efficient, and applicable to molecules, materials, and interfaces thereof. Currently, MLFFs often introduce tradeoffs that restrict their practical…

This work presents a multi-layered methodology for efficiently accelerating multimodal foundation models (MFMs). It combines hardware and software co-design of transformer blocks with an optimization pipeline that reduces computational and…

Deep reinforcement learning (DRL) is a promising outer-loop intelligence paradigm which can deploy problem solving strategies for complex tasks. Consequently, DRL has been utilized for several scientific applications, specifically in cases…

We introduce Model Feedback Learning (MFL), a novel test-time optimization framework for optimizing inputs to pre-trained AI models or deployed hardware systems without requiring any retraining of the models or modifications to the…

Federated learning (FL) offers a privacy-centric distributed learning framework, enabling model training on individual clients and central aggregation without necessitating data exchange. Nonetheless, FL implementations often suffer from…

The development of machine learning models has led to an abundance of datasets containing quantum mechanical (QM) calculations for molecular and material systems. However, traditional training methods for machine learning models are unable…

Predicting the adsorption affinity of a small molecule to a target surface is of importance to a range of fields, from catalysis to drug delivery and human safety, but a complex task to perform computationally when taking into account the…

Current Human-Robot Interaction (HRI) systems for skill teaching are fragmented, and existing approaches in the literature do not offer a cohesive framework that is simultaneously efficient, intuitive, and universally safe. This paper…

Metal-organic frameworks (MOFs) are highly interesting and tunable materials. By incorporating spatial defects into their atomic structure, MOFs can be finetuned to exhibit precise chemical functionalities, extending their applicability in…

Machine-learning interatomic potentials (MLIPs) have become a mainstay in computationally-guided materials science, surpassing traditional force fields due to their flexible functional form and superior accuracy in reproducing physical…

Machine learning interatomic potentials (MLIPs) achieve excellent accuracy when trained on large Density Functional Theory (DFT) data. To be useful in practice, they must often be adapted to target chemistries using small and expensive…