papers
Publications (10)
cond-mat.mtrl-sci2024
MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures
Han Yang, Chenxi Hu, Yichi Zhou +19
stat.ML2020
Symmetry-Aware Actor-Critic for 3D Molecular Design
Gregor N. C. Simm, Robert Pinsler, Gábor Csányi +1
stat.ML2020
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
Gregor N. C. Simm, Robert Pinsler, José Miguel Hernández-Lobato
stat.ML2021
Bayesian Batch Active Learning as Sparse Subset Approximation
Robert Pinsler, Jonathan Gordon, Eric Nalisnick +1
cond-mat.mtrl-sci2025
Probing the Limit of Heat Transfer in Inorganic Crystals with Deep Learning
Jielan Li, Zekun Chen, Qian Wang +21
cs.LG2019
Factored Contextual Policy Search with Bayesian Optimization
Robert Pinsler, Peter Karkus, Andras Kupcsik +2
cond-mat.mtrl-sci2026
MatterSim-MT: A multi-task foundation model for in silico materials characterization
Han Yang, Xixian Liu, Chenxi Hu +25
cs.LG2023
Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics
Marloes Arts, Victor Garcia Satorras, Chin-Wei Huang +6
cs.LG2025
UniGenX: a unified generative foundation model that couples sequence, structure and function to accelerate scientific design across proteins, molecules and materials
Gongbo Zhang, Yanting Li, Renqian Luo +31
cond-mat.mtrl-sci2024
MatterGen: a generative model for inorganic materials design
Claudio Zeni, Robert Pinsler, Daniel Zügner +18