23 citations · 33 across the 6 of their papers we have counts for
8 papers
A strategic roadmap for an atomistic machine-learning ecosystem
Jörg Behler, Michele Ceriotti, Cecilia Clementi +47
Data-driven machine learning (ML) techniques have become an essential tool in many domains of science. Their application to atomistic simulations of matter is particularly widespre…
From Evaluation to Design: Using Potential Energy Surface Smoothness Metrics to Guide Machine Learning Interatomic Potential Architectures
Ryan Liu, Eric Qu, Tobias Kreiman +2
Machine Learning Interatomic Potentials (MLIPs) sometimes fail to reproduce the physical smoothness of the quantum potential energy surface (PES), leading to erroneous behavior in…
Transformers Discover Molecular Structure Without Graph Priors
Tobias Kreiman, Yutong Bai, Fadi Atieh +3
Computational simulations play a central role in scientific discovery, and machine learning (ML) has emerged as a promising alternative to traditional physics-based modeling. Howev…
MLIP Arena: Advancing Fairness and Transparency in Machine Learning Interatomic Potentials via an Open, Accessible Benchmark Platform
Yuan Chiang, Tobias Kreiman, Christine Zhang +11
Machine learning interatomic potentials (MLIPs) have revolutionized molecular and materials modeling, but existing benchmarks suffer from data leakage, limited transferability, and…
Action-Minimization Meets Generative Modeling: Efficient Transition Path Sampling with the Onsager-Machlup Functional
Sanjeev Raja, Martin Šípka, Michael Psenka +3
Transition path sampling (TPS), which involves finding probable paths connecting two points on an energy landscape, remains a challenge due to the complexity of real-world atomisti…
Foundation Models for Atomistic Simulation of Chemistry and Materials
Eric C. -Y. Yuan, Yunsheng Liu, Junmin Chen +11
Given the power of large language and large vision models, it is of profound and fundamental interest to ask if a foundational model based on data and parameter scaling laws and pr…
Understanding and Mitigating Distribution Shifts For Machine Learning Force Fields
Tobias Kreiman, Aditi S. Krishnapriyan
Machine Learning Force Fields (MLFFs) are a promising alternative to expensive ab initio quantum mechanical molecular simulations. Given the diversity of chemical spaces that are o…
Humanity's Last Exam
Long Phan, Alice Gatti, Ziwen Han +1168
Benchmarks are important tools for tracking the rapid advancements in large language model (LLM) capabilities. However, benchmarks are not keeping pace in difficulty: LLMs now achi…