Artificial intelligence for scientific discovery has recently generated significant interest within the machine learning and scientific communities, particularly in the domains of chemistry, biology, and material discovery. For these scientific problems, molecules serve as the fundamental building blocks, and machine learning has emerged as a highly effective and powerful tool for modeling their geometric structures. Nevertheless, due to the rapidly evolving process of the field and the knowledge gap between science ({\eg}, physics, chemistry, \& biology) and machine learning communities, a benchmarking study on geometrical representation for such data has not been conducted. To address such an issue, in this paper, we first provide a unified view of the current symmetry-informed geometric methods, classifying them into three main categories: invariance, equivariance with spherical frame basis, and equivariance with vector frame basis. Then we propose a platform, coined Geom3D, which enables benchmarking the effectiveness of geometric strategies. Geom3D contains 16 advanced symmetry-informed geometric representation models and 14 geometric pretraining methods over 52 diverse tasks, including small molecules, proteins, and crystalline materials. We hope that Geom3D can, on the one hand, eliminate barriers for machine learning researchers interested in exploring scientific problems; and, on the other hand, provide valuable guidance for researchers in computational chemistry, structural biology, and materials science, aiding in the informed selection of representation techniques for specific applications.

Neural posterior estimation methods based on discrete normalizing flows have become established tools for simulation-based inference (SBI), but scaling them to high-dimensional problems can be challenging.

Machine Learning (ML) is applicable to scientific problems, i.e. to those which have a well defined answer, only if this answer can be brought to a peculiar form ${\cal G}: X\longrightarrow Z$ with ${\cal G}(\vec x)$ expressed as a combination of iterated Heaviside functions. At present it is far from obvious, if and when such representations exist, what are the obstacles and, if they are absent, what are the ways to convert the known formulas into this form. This gives rise to a program of reformulation of ordinary science in such terms -- which sounds like a strong enhancement of the constructive mathematics approach, only this time it concerns all natural sciences. We describe the first steps on this long way.

Computer graphics, often associated with films, games, and visual effects, has long been a powerful tool for addressing scientific challenges--from its origins in 3D visualization for medical imaging to its role in modern computational modeling and simulation. This course explores the deep and evolving relationship between computer graphics and science, highlighting past achievements, ongoing contributions, and open questions that remain. We show how core methods, such as geometric reasoning and physical modeling, provide inductive biases that help address challenges in both fields, especially in data-scarce settings. To that end, we aim to reframe graphics as a modeling language for science by bridging vocabulary gaps between the two communities. Designed for both newcomers and experts, Graphics4Science invites the graphics community to engage with science, tackle high-impact problems where graphics expertise can make a difference, and contribute to the future of scientific discovery. Additional details are available on the course website: https://graphics4science.github.io

Multimodal scientific problems (MSPs) involve complex issues that require the integration of multiple modalities, such as text and diagrams, presenting a significant challenge in artificial intelligence. While progress has been made in addressing traditional scientific problems, MSPs still face two primary issues: the challenge of multi-modal comprehensive reasoning in scientific problem-solving and the lack of reflective and rethinking capabilities. To address these issues, we introduce a Multi-Agent framework based on the Big Seven Personality and Socratic guidance (MAPS). This framework employs seven distinct agents that leverage feedback mechanisms and the Socratic method to guide the resolution of MSPs. To tackle the first issue, we propose a progressive four-agent solving strategy, where each agent focuses on a specific stage of the problem-solving process. For the second issue, we introduce a Critic agent, inspired by Socratic questioning, which prompts critical thinking and stimulates autonomous learning. We conduct extensive experiments on the EMMA, Olympiad, and MathVista datasets, achieving promising results that outperform the current SOTA model by 15.84% across all tasks. Meanwhile, the additional analytical experiments also verify the model's progress as well as generalization ability.

Artificial intelligence for scientific discovery has recently generated significant interest within the machine learning and scientific communities, particularly in the domains of chemistry, biology, and material discovery. For these scientific problems, molecules serve as the fundamental building blocks, and machine learning has emerged as a highly effective and powerful tool for modeling their geometric structures. Nevertheless, due to the rapidly evolving process of the field and the knowledge gap between science ({\eg}, physics, chemistry, \& biology) and machine learning communities, a benchmarking study on geometrical representation for such data has not been conducted. To address such an issue, in this paper, we first provide a unified view of the current symmetry-informed geometric methods, classifying them into three main categories: invariance, equivariance with spherical frame basis, and equivariance with vector frame basis. Then we propose a platform, coined Geom3D, which enables benchmarking the effectiveness of geometric strategies. Geom3D contains 16 advanced symmetry-informed geometric representation models and 14 geometric pretraining methods over 52 diverse tasks, including small molecules, proteins, and crystalline materials.

Introduction Making sense of theory choice in normal and across extraordinary science is central to philosophy of science. The emergence of machine learning models has the potential to act as a wrench in the gears of current debates. In this paper, I will attempt to reconstruct the main movements that lead to and came out of Putnam's critical and explanatory tendency distinction, argue for the biconditional necessity of the tendencies, and conceptualize that wrench through a machine learning interpretation of my claim. Some preliminary definitions and statements of assumptions are in order. Kuhn's picture of normal versus extraordinary science is presented in his 1962 book "The Structure of Scientific Revolution". In a short caricature of the distinction, normal science takes place within paradigms and extraordinary science takes place across paradigms.

Artificial intelligence has, so far, largely automated routine tasks, but what does it mean for the future of work if Large Language Models (LLMs) show creativity comparable to humans? To measure the creativity of LLMs holistically, the current study uses 13 creative tasks spanning three domains. We benchmark the LLMs against individual humans, and also take a novel approach by comparing them to the collective creativity of groups of humans. We find that the best LLMs (Claude and GPT-4) rank in the 52nd percentile against humans, and overall LLMs excel in divergent thinking and problem solving but lag in creative writing. When questioned 10 times, an LLM's collective creativity is equivalent to 8-10 humans. When more responses are requested, two additional responses of LLMs equal one extra human. Ultimately, LLMs, when optimally applied, may compete with a small group of humans in the future of work.

Artificial Intelligence has proven to be a transformative tool for advancing scientific research across a wide range of disciplines. However, a significant gap still exists between AI and scientific communities, limiting the full potential of AI methods in driving broad scientific discovery. Existing efforts in bridging this gap have often relied on qualitative examination of small samples of literature, offering a limited perspective on the broader AI4Science landscape. In this work, we present a large-scale analysis of the AI4Science literature, starting by using large language models to identify scientific problems and AI methods in publications from top science and AI venues. Leveraging this new dataset, we quantitatively highlight key disparities between AI methods and scientific problems in this integrated space, revealing substantial opportunities for deeper AI integration across scientific disciplines. Furthermore, we explore the potential and challenges of facilitating collaboration between AI and scientific communities through the lens of link prediction. Our findings and tools aim to promote more impactful interdisciplinary collaborations and accelerate scientific discovery through deeper and broader AI integration.

ParaTools, Inc. Sameer Shende, ParaTools, Inc. Lois Curfman McInnes, Argonne National Laboratory Todd Gamblin, Lawrence Livermore National Laboratory James M. Willenbring, Sandia National Laboratories In this document, we outline key considerations for the next-generation software stack that will support scientific applications integrating AI and modeling & simulation (ModSim) to provide a unified AI/ModSim software stack. The scientific computing community needs a cohesive AI/ModSim software stack. This AI/ModSim stack must support binary distributions to enable emerging scientific workflows. A Cohesive Software Stack for AI and Modeling & Simulation To address future scientific challenges, the next-generation scientific software stack must provide a cohesive portfolio of libraries and tools that facilitate AI and ModSim approaches. As scientific research becomes increasingly interdisciplinary, scientists require both of these toolsets to address complex, data-rich problems in problem domains such as climate modeling, material discovery, and energy optimization.