Demonstration venue · read-only. Every page can be browsed; the buttons that would change it are switched off. Create an account to run TaxoReview on your own data. A simulation from public publication records: the people listed were not invited and did not agree to review.
? Tutorial for this page

Ishan Amin

dblp:371/2910 · DBLP profile ↗
← Back
2ranked-venue papers
1as first author
2since 2021 · last 2025
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Artificial intelligence and machine learning · 2 · 1 first-author · 2 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
2 papers
Computational science and engineering · 100%
Artificial intelligence
1 paper
Efficient and distributed learning · 77% Deep learning architectures and training · 23%
Computer architecture, parallel and distributed computing, and storage systems
1 paper
Performance modeling and evaluation · 100%

Topics — the 5 heaviest of 6, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Efficient and distributed learning › model compression
knowledge distillation
0.912025
Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy Hessians · ICLR 2025
Computational science and engineering › computational chemistry › molecular simulation › molecular dynamics
machine learning force field
0.912025
Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy Hessians · ICLR 2025
Computational science and engineering › model simulation › atomistic simulation
machine learning interatomic potential
0.912025
MLIP Arena: Advancing Fairness and Transparency in Machine Learning Interatomic Potentials via an Open, Accessible Benchmark Platform · NeurIPS 2025
Performance modeling and evaluation
benchmarking
0.912025
MLIP Arena: Advancing Fairness and Transparency in Machine Learning Interatomic Potentials via an Open, Accessible Benchmark Platform · NeurIPS 2025
Machine learning › Deep learning architectures and training
foundation model
0.312025
Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy Hessians · ICLR 2025

Methods — techniques the papers use, named apart from their topics

knowledge distillation · 1.7force field evaluation · 1.7energy hessian matching · 1.7density functional theory · 1.7
YearPublicationVenuePosition
2025 Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy Hessians
abstract
The foundation model (FM) paradigm is transforming Machine Learning Force Fields (MLFFs), leveraging general-purpose representations and scalable training to perform a variety of computational chemistry tasks. Although MLFF FMs have begun to close the accuracy gap relative to first-principles methods, there is still a strong need for faster inference speed. Additionally, while research is increasingly focused on general-purpose models which transfer across chemical space, practitioners typically only study a small subset of systems at a given time. At test time, MLFFs must also obey physical constraints unique to the downstream use case, such as energy conservation for molecular dynamics simulations. This underscores the need for fast, specialized MLFFs relevant to specific downstream applications, which preserve test-time physical soundness while maintaining train-time scalability. In this work, we introduce a method for transferring general-purpose representations from MLFF foundation models to smaller, faster MLFFs specialized to specific regions of chemical space. We formulate our approach as an architecture-agnostic knowledge distillation procedure, where the smaller "student" MLFF is trained to match the Hessians of the energy predictions of the "teacher" foundation model. We demonstrate our approach across multiple recent foundation models, large-scale datasets, chemical subsets, and downstream tasks. Our specialized MLFFs can be up to 20 times faster than the original foundation model, while retaining, and in some cases exceeding, its performance and that of undistilled models. We also show that distilling from a teacher model with a direct force parameterization into a student model trained with conservative forces (i.e., computed as derivatives of the potential energy) successfully leverages the representations from the large-scale teacher for improved accuracy, while maintaining energy conservation during test-time molecular dynamics simulations. More broadly, our work suggests a new paradigm for MLFF development, in which foundation models are released along with smaller, specialized simulation ``engines" for common chemical subsets. The implementation of our method is available at https://github.com/ASK-Berkeley/MLFF-distill.
Ishan Amin, Sanjeev Raja, Aditi S. Krishnapriyan
ICLR1
2025 MLIP Arena: Advancing Fairness and Transparency in Machine Learning Interatomic Potentials via an Open, Accessible Benchmark Platform
abstract
Machine learning interatomic potentials (MLIPs) have revolutionized molecular and materials modeling, but existing benchmarks suffer from data leakage, limited transferability, and an over-reliance on error-based metrics tied to specific density functional theory (DFT) references. We introduce MLIP Arena, a benchmark platform that evaluates force field performance based on physics awareness, chemical reactivity, stability under extreme conditions, and predictive capabilities for thermodynamic properties and physical phenomena. By moving beyond static DFT references and revealing the important failure modes of current foundation MLIPs in real-world settings, MLIP Arena provides a reproducible framework to guide the next-generation MLIP development toward improved predictive accuracy and runtime efficiency while maintaining physical consistency. The Python package and online leaderboard are available at https://github.com/atomind-ai/mlip-arena.
Yuan Chiang, Tobias Kreiman, Christine Zhang, Matthew C. Kuner, Elizabeth Weaver, Ishan Amin, Hyunsoo Park, Yunsung Lim, Jihan Kim, Daryl Chrzan, Aron Walsh, Samuel M. Blau, Mark Asta, Aditi S. Krishnapriyan
NeurIPS6