51 citations · 54 across the 4 of their papers we have counts for
4 papers · 1 filter
MATRIX: A Multimodal Benchmark and Post-Training Framework for Materials Science
Delia McGrath, Curtis Chong, Rohil Kulkarni +2
Scientific reasoning in materials science requires integrating multimodal experimental evidence with underlying physical theory. Existing benchmarks make it difficult to assess whe…
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion
Adeesh Kolluru, John R Kitchin
Determining the optimal configuration of adsorbates on a slab (adslab) is pivotal in the exploration of novel catalysts across diverse applications. Traditionally, the quest for th…
From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction
Nima Shoghi, Adeesh Kolluru, John R. Kitchin +3
Foundation models have been transformational in machine learning fields such as natural language processing and computer vision. Similar success in atomic property prediction has b…
Rotation Invariant Graph Neural Networks using Spin Convolutions
Muhammed Shuaibi, Adeesh Kolluru, Abhishek Das +4
Progress towards the energy breakthroughs needed to combat climate change can be significantly accelerated through the efficient simulation of atomic systems. Simulation techniques…