Related papers: Knowing when to trust machine-learned interatomic …

Machine learning interatomic potentials (MLIPs) offer an efficient and accurate framework for large-scale molecular dynamics (MD) simulations, effectively bridging the gap between classical force fields and \textit{ab initio} methods. In…

Machine learning interatomic potentials (MLIPs) have revolutionized computational materials science by bridging the gap between quantum mechanical accuracy and classical simulation efficiency, enabling unprecedented exploration of materials…

Deep neural networks often produce miscalibrated probability estimates, leading to overconfident predictions. A common approach for calibration is fitting a post-hoc calibration map on unseen validation data that transforms predicted…

Machine learning potentials (MLPs) are becoming powerful tools for performing accurate atomistic simulations and crystal structure optimizations. An approach to developing MLPs employs a systematic set of polynomial invariants including…

We developed a machine learning interatomic potential (MLIP) for Ge-rich GeSbTe alloys of interest for applications in phase change memories embedded in microcontrollers. The MLIP was generated by fitting with a neural network method a…

Vibrational properties of solids are key to determining stability, response and functionality. However, they are challenging to computationally predict at Ab-Initio accuracy, even for elemental systems. Ab-Initio methods for modeling atomic…

Contrastive Language-Image Pretraining (CLIP) has achieved remarkable success, leading to rapid advancements in multimodal studies. However, CLIP faces a notable challenge in terms of inefficient data utilization. It relies on a single…

Machine-learning interatomic potentials have revolutionized materials modeling at the atomic scale. Thanks to these, it is now indeed possible to perform simulations of \abinitio quality over very large time and length scales. More…

Despite Contrastive Language-Image Pretraining (CLIP)'s remarkable capability to retrieve content across modalities, a substantial modality gap persists in its feature space. Intriguingly, we discover that off-the-shelf MLLMs (Multimodal…

Machine Learned Interatomic Potentials (MLIPs) offer a powerful combination of abilities for accelerating theoretical spectroscopy calculations utilising both ensemble sampling and trajectory post-processing for inclusion of vibronic…

Mixed Integer Linear Programming (MILP) is essential for modeling complex decision-making problems but faces challenges in computational tractability and requires expert formulation. Current deep learning approaches for MILP focus on…

Vision-language models (VLMs), such as CLIP and SigLIP, have found remarkable success in classification, retrieval, and generative tasks. For this, VLMs deterministically map images and text descriptions to a joint latent space in which…

Machine learning (ML) is widely used to explore crystal materials and predict their properties. However, the training is time-consuming for deep-learning models, and the regression process is a black box that is hard to interpret. Also, the…

Machine learning interatomic potentials (MLIPs) offer first-principles accuracy with reduced computational cost, but their transferability across different thermodynamic states remains questionable, particularly for fluid systems where…

Machine learning interatomic potentials (MLIPs) are inherently limited by the accuracy of the training data, usually consisting of energies and forces obtained from quantum mechanical calculations, such as density functional theory (DFT).…

Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. MLIPs trained on coupled-cluster data, particularly CCSD(T), have emerged as a…

Quantification of Uncertainty in predictions is a challenging problem. In the classification settings, although deep learning based models generalize well, class probabilities often lack reliability. Calibration errors are used to quantify…

The vastness of chemical space makes generalization a central challenge in the development of machine learning interatomic potentials (MLIPs). While MLIPs could enable large-scale atomistic simulations with near-quantum accuracy, their…

We propose a novel approach for constructing training databases for Machine-Learned Interatomic Potential (MLIP) models, specifically designed to capture phase properties across a wide range of conditions. The framework is uniquely…

Probes trained on model activations can detect undesirable behaviors like deception or biases that are difficult to identify from outputs alone. This makes them useful detectors to identify misbehavior. Furthermore, they are also valuable…