Vipin Kumar

Hector Zenil, Jesper Tegnér, Felipe S. Abrahão et al. · cambridge

Recent advances in machine learning and AI, including Generative AI and LLMs, are disrupting technological innovation, product development, and society as a whole. AI's contribution to technology can come from multiple approaches that require access to large training data sets and clear performance evaluation criteria, ranging from pattern recognition and classification to generative models. Yet, AI has contributed less to fundamental science in part because large data sets of high-quality data for scientific practice and model discovery are more difficult to access. Generative AI, in general, and Large Language Models in particular, may represent an opportunity to augment and accelerate the scientific discovery of fundamental deep science with quantitative models. Here we explore and investigate aspects of an AI-driven, automated, closed-loop approach to scientific discovery, including self-driven hypothesis generation and open-ended autonomous exploration of the hypothesis space. Integrating AI-driven automation into the practice of science would mitigate current problems, including the replication of findings, systematic production of data, and ultimately democratisation of the scientific process. Realising these possibilities requires a vision for augmented AI coupled with a diversity of AI approaches able to deal with fundamental aspects of causality analysis and model discovery while enabling unbiased search across the space of putative explanations. These advances hold the promise to unleash AI's potential for searching and discovering the fundamental structure of our world beyond what human scientists have been able to achieve. Such a vision would push the boundaries of new fundamental science rather than automatize current workflows and instead open doors for technological innovation to tackle some of the greatest challenges facing humanity today.

Praveen Ravirathinam, Ajitesh Parthasarathy, Ankush Khandelwal et al.

Self-supervised learning has emerged as a powerful paradigm for pretraining foundation models using large-scale data. Existing pretraining approaches predominantly rely on masked reconstruction or next-token prediction strategies, demonstrating strong performance across various downstream tasks, including geoscience applications. However, these approaches do not fully capture the knowledge of causal interplay between different geospatial and environmental variables. To address this limitation, we propose Knowledge Guided Variable-Step Forecasting (KG-VSF), a novel pretraining task that models forecasting as a conditional generation task, where driver variables (e.g., weather) inform the prediction of response variables (e.g., satellite imagery). We demonstrate that pretraining in such a fashion leads to strong embeddings which give enhanced performance when finetuned on downstream tasks where capturing this causality matters such as pixel wise crop type mapping, soil moisture estimation and forecasting, missing image prediction, and future image forecasting when compared to finetuning embeddings from other standard pretraining approaches.

Shaoming Xu, Ankush Khandelwal, Arvind Renganathan et al.

Time series modeling, a crucial area in science, often encounters challenges when training Machine Learning (ML) models like Recurrent Neural Networks (RNNs) using the conventional mini-batch training strategy that assumes independent and identically distributed (IID) samples and initializes RNNs with zero hidden states. The IID assumption ignores temporal dependencies among samples, resulting in poor performance. This paper proposes the Message Propagation Through Time (MPTT) algorithm to effectively incorporate long temporal dependencies while preserving faster training times relative to the stateful solutions. MPTT utilizes two memory modules to asynchronously manage initial hidden states for RNNs, fostering seamless information exchange between samples and allowing diverse mini-batches throughout epochs. MPTT further implements three policies to filter outdated and preserve essential information in the hidden states to generate informative initial hidden states for RNNs, facilitating robust training. Experimental results demonstrate that MPTT outperforms seven strategies on four climate datasets with varying levels of temporal dependencies.