Dr. Heta Gandhi is a Machine Learning Scientist at Nurix Therapeutics, where she develops and integrates computational methods and machine learning techniques for small molecule drug discovery. Dr. Gandhi earned her PhD in Chemical Engineering from the University of Rochester under the mentorship of Dr. Andrew White. Her doctoral research focused on creating explainable artificial intelligence methods for interpreting molecular property prediction models and developing deep learning applications for cheminformatics and chemical engineering. Earlier in her graduate career, Dr. Gandhi worked on computational chemistry modeling and mixed reality technology for chemical education. In 2020, she received the MolSSI Software Investment Fellowship for extending machine learning techniques to coarse-grained molecular dynamics simulations. In addition to her research contributions, Dr. Gandhi is also an active peer reviewer for multiple prestigious journals and conferences. 

Mary Pitman, PhD, is a Staff Research Scientist at SandboxAQ, where she leads technological innovation in drug discovery and biologics. Dr. Pitman’s group develops new computational methods in antibody design, cell-scale AI models, and affinity prediction techniques for small molecules and biologics. Her background includes scientific software engineering for pharmaceutical and AI companies, academia, and the NIH. As a postdoctoral MolSSI software fellow, Dr. Pitman worked with David Mobley and discovered new AI and graph theoretic methods for optimal drug design. During her doctorate, Dr. Pitman studied under Garegin Papoian as an Integrative Cancer Research fellow at the NCI/NIH. There, she derived new theoretical frameworks to model how epigenetics drive cancer.  

Dr. Justin Provazza obtained his PhD from Boston University under Professor David Coker in May 2020. His graduate research focused on developing and applying approximate quantum dynamics methods to simulate exciton transport and nonlinear spectroscopy in open quantum systems. During his PhD, Dr. Provazza was a MolSSI Software Development Fellow, working under the guidance of Dr. Benjamin Pritchard to develop high-performance computing libraries for molecular quantum dynamics and spectroscopy simulations. After graduation, he joined Professor Roel Tempelaar’s group as a postdoctoral fellow, researching molecular quantum transduction processes. Dr. Provazza joined QSimulate in June 2022.   

Dr. João Rodrigues is a Principal Scientist at Schrödinger Inc., where he leads the structure refinement team. He obtained his undergraduate degree in Biochemistry from the University of Coimbra in Portugal, where he first focused on bioinformatics and computational biology. He then trained with Alexandre Bonvin at Utrecht University and Michael Levitt at Stanford University, specializing in structural biology and computational methods for predicting the structure and dynamics of proteins and protein complexes. Since joining Schrödinger in 2021, Dr. Rodrigues has focused on improving small-molecule docking methods and, since 2024, has been leading efforts to blend experimental data with computational techniques to enhance 3D structural model quality.