Related papers: MatRIS: Toward Reliable and Efficient Pretrained M…

Accurate modeling of long-range forces is critical in atomistic simulations, as they play a central role in determining the properties of materials and chemical systems. However, standard machine learning interatomic potentials (MLIPs)…

Discovering atom-level phenomena requires molecular dynamics (MD) simulations with ab initio accuracy. Machine learning interatomic potentials (MLIPs) enable stable, high-accuracy MD simulations, and their models exhibit scaling-law trends…

Machine-learned interatomic potentials (MLIPs) and force fields (i.e. interaction laws for atoms and molecules) are typically trained on limited data-sets that cover only a very small section of the full space of possible input structures.…

Machine-learned interatomic potentials (MLIPs) have rapidly progressed in accuracy, speed, and data efficiency in recent years. However, training robust MLIPs in multicomponent systems still remains a challenge. In this work, we train a…

Self-supervised learning (SSL) with Vision Transformers (ViT) has shown immense potential in medical image analysis. However, the quadratic complexity ($\mathcal{O}(N^2)$) of standard self-attention poses a severe barrier for…

We present an open Molecular Crystal (MC) database of Machine-Learned Interatomic Potentials (MLIP) called MolCryst-MLIPs. The first release comprises fine-tuned MACE models for nine molecular crystal systems -- Benzamide, Benzoic acid,…

We have developed a machine learning-based interatomic potential (MLIP) for the quaternary MoNbTaW (R4) and quinary MoNbTaTiW (R5) high entropy alloys (HEAs). MLIPs enabled accurate high throughput calculations of elastic and mechanical…

Machine learning interatomic potentials (MLIPs) often neglect long-range interactions, such as electrostatic and dispersion forces. In this work, we introduce a straightforward and efficient method to account for long-range interactions by…

Machine learning interatomic potentials (MLIPs) have become powerful tools to extend molecular simulations beyond the limits of quantum methods, offering near-quantum accuracy at much lower computational cost. Yet, developing reliable MLIPs…

With the emergence of Foundational Machine Learning Interatomic Potential (FMLIP) models trained on extensive datasets, transferring data between different ML architectures has become increasingly important. In this work, we examine the…

Non-linear state-space models, also known as general hidden Markov models, are ubiquitous in statistical machine learning, being the most classical generative models for serial data and sequences in general. The particle-based, rapid…

Molecular dynamics simulations have emerged as a potent tool for investigating the physical properties and kinetic behaviors of materials at the atomic scale, particularly in extreme conditions. Ab initio accuracy is now achievable with…

Training machine learning interatomic potentials (MLIPs) for reactive chemistry is often bottlenecked by the high cost of quantum chemical labels and the scarcity of transition state configurations in candidate pools. Active learning (AL)…

Multimodal Fusion Learning (MFL), leveraging disparate data from various imaging modalities (e.g., MRI, CT, SPECT), has shown great potential for addressing medical problems such as skin cancer and brain tumor prediction. However, existing…

Matrix-product states (MPS) have proven to be a versatile ansatz for modeling quantum many-body physics. For many applications, and particularly in one-dimension, they capture relevant quantum correlations in many-body wavefunctions while…

This work aims at a challenging task: human action-reaction synthesis, i.e., generating human reactions conditioned on the action sequence of another person. Currently, autoregressive modeling approaches with vector quantization (VQ) have…

Even modern AI models often remain vulnerable to multimodal queries in which harmful intent is embedded in images. A widely used approach for safety alignment is training with extensive multimodal safety datasets, but the costs of data…

Machine learning interatomic potentials (MLIPs) have become increasingly effective at approximating quantum mechanical calculations at a fraction of the computational cost. However, lower errors on held out test sets do not always translate…

Molecular Relational Learning (MRL) is widely applied in natural sciences to predict relationships between molecular pairs by extracting structural features. The representational similarity between substructure pairs determines the…

Machine learning interatomic potentials (MLIPs) have achieved remarkable accuracy on standard benchmarks, yet their ability to reproduce molecular kinetics -- critical for reaction rate calculations -- remains largely unexplored. We…