Materials
Geometric Trajectory Diffusion Models
With global translation or rotation applied to a trajectory of molecular dynamics, the entire trajectory still describes the same dynamics and the generative model should estimate the same likelihood.
Retrieval-Retro: Retrieval-based Inorganic Retrosynthesis with Expert Knowledge Heewoong Noh
Inspired by the common practice, He et al.
Mars: Situated Inductive Reasoning in an Open-World Environment Xiaojuan Tang
Large Language Models (LLMs) trained on massive corpora have shown remarkable success in knowledge-intensive tasks. Y et, most of them rely on pre-stored knowledge. Inducing new general knowledge from a specific environment and performing reasoning with the acquired knowledge-- situated inductive reasoning, is crucial and challenging for machine intelligence. In this paper, we design Mars, an interactive environment devised for situated inductive reasoning. It introduces counter-commonsense game mechanisms by modifying terrain, survival setting and task dependency while adhering to certain principles.
Directional Message Passing on Molecular Graphs via Synthetic Coordinates
Our implementation is available online.
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields
We propose that these limitations arise because MPNNs only pass two-body messages leading to a direct relationship between the number of layers and the expressivity of the network.
Smooth, exact rotational symmetrization for deep learning on point clouds
We propose a general symmetrization method that adds rotational equivariance to any given model while preserving all the other requirements.
The Download: mysteries of the immunome, and how to choose a climate tech pioneer
How healthy am I? My immunome knows the score. Made up of 1.8 trillion cells and trillions more proteins, metabolites, mRNA, and other biomolecules, every person's immunome is different, and it is constantly changing. It's shaped by everything we have ever been exposed to physically and emotionally, and powerfully influences everything from our vulnerability to viruses and cancer to how well we age to whether we tolerate certain foods better than others. Yet as critical as the immunome is to each of us, it has remained largely beyond the reach of modern medicine. Now, thanks to a slew of new technologies, understanding this vital and mysterious system is within our grasp, paving the way for powerful new tools and tests to help us better assess, diagnose and treat diseases. On Monday, we published our 2025 edition of Climate Tech Companies to Watch .
