Aryan Amit Barsainyan

Rakshit Kumar Singh, Aryan Amit Barsainyan, Bharath Ramsundar

Density Functional Theory (DFT) is widely used for first-principles simulations in chemistry and materials science, but its computational cost remains a key limitation for large systems. Motivated by recent advances in ML-based exchange-correlation (XC) functionals, this paper introduces a differentiable framework that integrates machine learning models into density functional theory (DFT) for solids and other periodic systems. The framework defines a clean API for neural network models that can act as drop in replacements for conventional exchange-correlation (XC) functionals and enables gradients to flow through the full self-consistent DFT workflow. The framework is implemented in Python using a PyTorch backend, making it fully differentiable and easy to use with standard deep learning tools. We integrate the implementation with the DeepChem library to promote the reuse of established models and to lower the barrier for experimentation. In initial benchmarks against established electronic structure packages (GPAW and PySCF), our models achieve relative errors on the order of 5-10%.

Abhay Shinde, Aryan Amit Barsainyan, Jose Siguenza et al.

Physics-informed deep learning models have emerged as powerful tools for learning dynamical systems. These models directly encode physical principles into network architectures. However, systematic benchmarking of these approaches across diverse physical phenomena remains limited, particularly in conservative and dissipative systems. In addition, benchmarking that has been done thus far does not integrate out full trajectories to check stability. In this work, we benchmark three prominent physics-informed architectures such as Hamiltonian Neural Networks (HNN), Lagrangian Neural Networks (LNN), and Symplectic Recurrent Neural Networks (SRNN) using the DeepChem framework, an open-source scientific machine learning library. We evaluate these models on six dynamical systems spanning classical conservative mechanics (mass-spring system, simple pendulum, double pendulum, and three-body problem, spring-pendulum) and non-conservative systems with contact (bouncing ball). We evaluate models by computing error on predicted trajectories and evaluate error both quantitatively and qualitatively. We find that all benchmarked models struggle to maintain stability for chaotic or nonconservative systems. Our results suggest that more research is needed for physics-informed deep learning models to learn robust models of classical mechanical systems.

Aryan Amit Barsainyan, Jing Yu Lim, Dianbo Liu

Reinforcement learning (RL) techniques have achieved impressive performance on simulated benchmarks such as Atari100k, yet recent advances remain largely confined to simulation and show limited transfer to real-world domains. A central obstacle is environmental stochasticity, as real systems involve noisy observations, unpredictable dynamics, and non-stationary conditions that undermine the stability of current methods. Existing benchmarks rarely capture these uncertainties and favor simplified settings where algorithms can be tuned to succeed. The absence of a well-defined taxonomy of stochasticity further complicates evaluation, as robustness to one type of stochastic perturbation, such as sticky actions, does not guarantee robustness to other forms of uncertainty. To address this critical gap, we introduce STORI (STOchastic-ataRI), a benchmark that systematically incorporates diverse stochastic effects and enables rigorous evaluation of RL techniques under different forms of uncertainty. We propose a comprehensive five-type taxonomy of environmental stochasticity and demonstrate systematic vulnerabilities in state-of-the-art model-based RL algorithms through targeted evaluation of DreamerV3 and STORM. Our findings reveal that world models dramatically underestimate environmental variance, struggle with action corruption, and exhibit unreliable dynamics under partial observability. We release the code and benchmark publicly at https://github.com/ARY2260/stori, providing a unified framework for developing more robust RL systems.

Laura Sisson, Aryan Amit Barsainyan, Mrityunjay Sharma et al.

The application of deep learning techniques on aroma-chemicals has resulted in models more accurate than human experts at predicting olfactory qualities. However, public research in this domain has been limited to predicting the qualities of single molecules, whereas in industry applications, perfumers and food scientists are often concerned with blends of many molecules. In this paper, we apply both existing and novel approaches to a dataset we gathered consisting of labeled pairs of molecules. We present graph neural network models capable of accurately predicting the odor qualities arising from blends of aroma-chemicals, with an analysis of how variations in architecture can lead to significant differences in predictive power.