Venkat Viswanathan

Zhenning Yang, Yuhan Chen, Patrick Tser Jern Kon et al.

To unleash the full potential of AI for Science, we must untether the agents from a purely digital environment. The agent's ability to control and explore in real-world labs is essential because the physical lab remains foundational to scientific discovery. While some tasks can be performed on a computer (e.g., data analysis, running simulated experiments), Eureka moments could occur at any time while operating lab instruments (e.g., when a scientist notices unexpected clues, intuition may prompt a real-time course change). Although autonomous labs are on the rise, which expose programmable APIs to control scientific instruments via software, bridging the gap between increasingly powerful AI agents and automated lab equipment requires innovation that draws insights from computer systems. We propose a new paradigm called ``Experiment-as-Code (EaC) Labs,'' where a core concept is to encode experiments as declarative configurations that can be compiled down to device-level APIs. AI agents come up with hypotheses and experiments, written as an ensemble of declarative configurations. The systems layer performs program analysis, safety checks, resource assignment, and job orchestration. Finally, programmatic experimentation occurs via actuating the device APIs. This is a general stack that is science-, lab-, and instrument-independent, representing a novel synthesis across the physical, systems, and intelligence layers to unleash the next breakthrough in AI for Science.

Advika Vidhyadhiraja, Arun Pa Thiagarajan, Shang Zhu et al.

Learning exchange correlation functionals, used in quantum chemistry calculations, from data has become increasingly important in recent years, but training such a functional requires sophisticated software infrastructure. For this reason, we build open source infrastructure to train neural exchange correlation functionals. We aim to standardize the processing pipeline by adapting state-of-the-art techniques from work done by multiple groups. We have open sourced the model in the DeepChem library to provide a platform for additional research on differentiable quantum chemistry methods.

Shai Pranesh, Shang Zhu, Venkat Viswanathan et al.

Finding accurate solutions to the electronic Schrödinger equation plays an important role in discovering important molecular and material energies and characteristics. Consequently, solving systems with large numbers of electrons has become increasingly important. Variational Monte Carlo (VMC) methods, especially those approximated through deep neural networks, are promising in this regard. In this paper, we aim to integrate one such model called the FermiNet, a post-Hartree-Fock (HF) Deep Neural Network (DNN) model, into a standard and widely used open source library, DeepChem. We also propose novel initialization techniques to overcome the difficulties associated with the assignment of excess or lack of electrons for ions.

Paul Shen, Michael Herbst, Venkat Viswanathan

We develop theory and software for rotation equivariant operators on scalar and vector fields, with diverse applications in simulation, optimization and machine learning. Rotation equivariance (covariance) means all fields in the system rotate together, implying spatially invariant dynamics that preserve symmetry. Extending the convolution theorems of linear time invariant systems, we theorize that linear equivariant operators are characterized by tensor field convolutions using an appropriate product between the input field and a radially symmetric kernel field. Most Green's functions and differential operators are in fact equivariant operators, which can also fit unknown symmetry preserving dynamics by parameterizing the radial function. We implement the Julia package EquivariantOperators.jl for fully differentiable finite difference equivariant operators on scalar, vector and higher order tensor fields in 2d/3d. It can run forwards for simulation or image processing, or be back propagated for computer vision, inverse problems and optimal control. Code at https://aced-differentiate.github.io/EquivariantOperators.jl/