828 citations · 5.6k across the 171 of their papers we have counts for
12 papers · 1 filter
WorldAuditBench: Interactive 3D World Auditing with Multimodal Agents
Ziyan Jiang, Jingbo Yang, Jiabao Ji +5
As interactive 3D worlds are increasingly used to study intelligent behavior, it becomes important to develop efficient pipelines for identifying anomalies in these simulated envir…
From Surfaces to Volumes: Registered Geometry for Protein Representation Learning
Siyuan Chen, Cai Zhou, Jinrui Zhang +8
Existing protein geometry models typically represent molecular surfaces using local geometric features such as sampled points, normals, and curvature. While effective for capturing…
Divide-and-Denoise: A Game-Theoretic Method for Fairly Composing Diffusion Models
Abhi Gupta, Polina Barabanshchikova, Vikas Garg +2
The abundance of pre-trained diffusion models provides an opportunity for composition. Combining several models, however, runs the risk of one model dominating or models disagreein…
Diffusion Domain Expansion: Learning to Coordinate Pre-trained Diffusion Models
Egor Lifar, Semyon Savkin, Timur Garipov +2
In this paper, we propose Diffusion Domain Expansion (DDE), a method that efficiently extends pre-trained diffusion models to generate larger objects and handle more complex condit…
How Well Do Agentic Skills Work in the Wild: Benchmarking LLM Skill Usage in Realistic Settings
Yujian Liu, Jiabao Ji, Li An +3
Agent skills, which are reusable, domain-specific knowledge artifacts, have become a popular mechanism for extending LLM-based agents, yet formally benchmarking skill usage perform…
Online Reasoning Calibration: Test-Time Training Enables Generalizable Conformal LLM Reasoning
Cai Zhou, Zekai Wang, Menghua Wu +6
While test-time scaling has enabled large language models to solve highly difficult tasks, state-of-the-art results come at exorbitant compute costs. These inefficiencies can be at…
PackFlow: Generative Molecular Crystal Structure Prediction via Reinforcement Learning Alignment
Akshay Subramanian, Elton Pan, Juno Nam +6
Organic molecular crystals underpin technologies ranging from pharmaceuticals to organic electronics, yet predicting solid-state packing of molecules remains challenging because ca…
Rethinking Diffusion Models with Symmetries through Canonicalization with Applications to Molecular Graph Generation
Cai Zhou, Zijie Chen, Zian Li +7
Many generative tasks in chemistry and science involve distributions invariant to group symmetries (e.g., permutation and rotation). A common strategy enforces invariance and equiv…
FragmentFlow: Scalable Transition State Generation for Large Molecules
Ron Shprints, Peter Holderrieth, Juno Nam +2
Transition states (TSs) are central to understanding and quantitatively predicting chemical reactivity and reaction mechanisms. Although traditional TS generation methods are compu…
Zatom-1: Towards a Multimodal Foundation Model for 3D Molecules and Materials
Alex Morehead, Miruna Cretu, Antonia Panescu +14
General-purpose 3D modeling in chemistry encompasses molecules and materials, requiring both generative and predictive capabilities. However, most existing AI approaches are optimi…
Diamond Maps: Efficient Reward Alignment via Stochastic Flow Maps
Peter Holderrieth, Douglas Chen, Luca Eyring +7
Flow and diffusion models produce high-quality samples, but adapting them to user preferences or constraints post-training remains costly and brittle, a challenge commonly called r…
Turbulence teaches equivariance to neural networks
Ryley McConkey, Julia Balla, Jeremiah Bailey +5
We show that the rotational nature of turbulence affects how neural networks learn mappings between quantities governed by the Navier-Stokes equations. We train super-resolution mo…