Symmetry rules that atoms obey when they bond together to form an ordered crystal play a fundamental role in determining their physical, chemical, and electronic properties such as electrical and thermal conductivity, optical and polarization behavior, and mechanical strength. Almost all known crystalline materials have internal symmetry. Consistently generating stable crystal structures is still an open challenge, specifically because such symmetry rules are not accounted for. To address this issue, we propose WyFormer, a generative model for materials conditioned on space group symmetry. We use Wyckoff positions as the basis for an elegant, compressed, and discrete structure representation. To model the distribution, we develop a permutation-invariant autoregressive model based on the Transformer and an absence of positional encoding. WyFormer has a unique and powerful synergy of attributes, proven by extensive experimentation: best-in-class symmetry-conditioned generation, physics-motivated inductive bias, competitive stability of the generated structures, competitive material property prediction quality, and unparalleled inference speed.

Generative artificial intelligence (GenAI) and large language models (LLMs) have simultaneously opened new avenues for enhancing human learning and increased the prevalence of poor-quality information in student response - termed'Botpoop'. This study introduces Professor Leodar, a custom-built, Singlish-speaking Retrieval Augmented Generation (RAG) chatbot designed to enhance educational while reducing Botpoop. Deployed at Nanyang Technological University, Singapore, Professor Leodar offers a glimpse into the future of AI-assisted learning, offering personalized guidance, 24/7 availability, and contextually relevant information. Through a mixed-methods approach, we examine the impact of Professor Leodar on learning, engagement, and exam preparedness, with 97.1% of participants reporting positive experiences. These findings help define possible roles of AI in education and highlight the potential of custom GenAI chatbots. Our combination of chatbot development, in-class deployment and outcomes study offers a benchmark for GenAI educational tools and is a stepping stone for redefining the interplay between AI and human learning.

One of the most exciting applications of artificial intelligence (AI) is automated scientific discovery based on previously amassed data, coupled with restrictions provided by known physical principles, including symmetries and conservation laws. Such automated hypothesis creation and verification can assist scientists in studying complex phenomena, where traditional physical intuition may fail. Here we develop a platform based on a generalized Onsager principle to learn macroscopic dynamical descriptions of arbitrary stochastic dissipative systems directly from observations of their microscopic trajectories. Our method simultaneously constructs reduced thermodynamic coordinates and interprets the dynamics on these coordinates. We demonstrate its effectiveness by studying theoretically and validating experimentally the stretching of long polymer chains in an externally applied field. Specifically, we learn three interpretable thermodynamic coordinates and build a dynamical landscape of polymer stretching, including the identification of stable and transition states and the control of the stretching rate. Our general methodology can be used to address a wide range of scientific and technological applications.

The combination of high-throughput experimentation techniques and machine learning (ML) has recently ushered in a new era of accelerated material discovery, enabling the identification of materials with cutting-edge properties. However, the measurement of certain physical quantities remains challenging to automate. Specifically, meticulous process control, experimentation and laborious measurements are required to achieve optimal electrical conductivity in doped polymer materials. We propose a ML approach, which relies on readily measured absorbance spectra, to accelerate the workflow associated with measuring electrical conductivity. The first ML model (classification model), accurately classifies samples with a conductivity >~25 to 100 S/cm, achieving a maximum of 100% accuracy rate. For the subset of highly conductive samples, we employed a second ML model (regression model), to predict their conductivities, yielding an impressive test R2 value of 0.984. To validate the approach, we showed that the models, neither trained on the samples with the two highest conductivities of 498 and 506 S/cm, were able to, in an extrapolative manner, correctly classify and predict them at satisfactory levels of errors. The proposed ML workflow results in an improvement in the efficiency of the conductivity measurements by 89% of the maximum achievable using our experimental techniques. Furthermore, our approach addressed the common challenge of the lack of explainability in ML models by exploiting bespoke mathematical properties of the descriptors and ML model, allowing us to gain corroborated insights into the spectral influences on conductivity. Through this study, we offer an accelerated pathway for optimizing the properties of doped polymer materials while showcasing the valuable insights that can be derived from purposeful utilization of ML in experimental science.