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Nikhil Dhiman - Research

Publications

Physics-Guided Active Learning for New Ligand Discovery.


Current computational methods for drug design often lack physical grounding and fail to generalize beyond static datasets. We present a physics-guided active learning framework that combines a CVAEGAN-based ligand generator with GNINA and Amber evaluations to iteratively refine molecular quality. The system generates ligands conditioned on 3D pocket geometry and retrains on the top 10% of candidates ranked by a composite score integrating binding affinity and solvation energy. Applied to the refined PDBBind v2019 dataset, it achieves stronger median binding affinity (–9.7 vs. –9.3 kcal/mol), improved solvation stability (0.94 vs. 1.32 kcal/mol), and higher synthesizability (ASKCOS –2.05e⁴ vs. –2.17e⁴). Validation on the BRD4 benchmark confirms robust ranking of actives over non-binders. This iterative, feedback-driven approach enhances ligand realism, diversity, and efficiency, offering a scalable path toward more reliable AI-assisted drug discovery.

Received Best Paper and Presentation Award at the 16th ACM Conference on Bioinformatics, Computational Biology, and Health Informatics (ACM-BCB 2025), Computational Structural Bioinformatics Workshop (CSBW).

ACM-BCB 2025 | Philadelphia, PA | October 12, 2025

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BPS2025 - Physics-guided deep generative model for new ligand discovery


Structure-based drug discovery is often slow and costly. Our model, a physics-guided CVAEGAN, combines atomic density grids and protein-ligand binding energies to generate high-affinity ligands. Trained on PDBBind, it outperforms previous models, with over 75% of generated ligands binding better than references, improving binding free energy by 1.88 kcal/mol on average, offering a faster, more accurate path to drug discovery.

Biophysical Journal | Los Angeles, CA | February 13, 2025

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Deepsecure: A Real-Time Deep Learning-Based System for Enhancing Cybersecurity in Social Media through DeepFake Detection using LSTM and ResNext CNN


With the rise of DeepFake content on platforms like Twitter, DeepSecure offers a deep learning-based solution for real-time detection. By utilizing LSTM networks and ResNext CNNs, it efficiently analyzes multimedia content, helping users and administrators combat deceptive content and strengthen cybersecurity across social media.

International Research Journal of Engineering and Technology | August 14, 2023

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Predictive Big Data Analysis In Healthcare


This study examines the transformative impact of big data analytics on healthcare, highlighting its potential to enhance patient care and improve treatment quality. It explores various methodologies, platforms, and algorithms used in big data analysis, while addressing key challenges and future directions in the field.

ABES Institute of Technology | April 26, 2020

Reviewer

Certification of Excellence

Certificate of Excellence

Received the Certification of Excellence in Reviewer in recognition of my contributions to the peer review process. This recognition acknowledges my commitment to maintaining rigorous standards in academic publishing and supporting the growth of innovative research in my field.


Journal of Engineering Research and Reports | Mar 2025

Certificate of Excellence

Honored to receive the Certification of Excellence in Reviewer for my role in the peer review process. This recognition reflects my dedication to upholding high standards in scholarly publishing and fostering impactful research within the academic community.


Asian Journal of Research in Computer Science | Dec 2024

My Reviews

What people say about
working with me

Dr. Armando Beltran

Assistant Professor of Computer Science

Nikhil has consistently distinguished himself through his exceptional programming skills, critical thinking, and advanced mathematical knowledge, which are essential for solving complex problems in artificial intelligence. His academic performance in these courses has been outstanding, and based on his achievements, I would rank him in the top 1% of all students I have taught at Cal State LA.

Chandrapal Singh

Director & Co-Founder

I’m happy to working with Nikhil, he is having a good problem solving skill. I recommend him and his team.

Abichal Jha

iOS Developer @ Gartner

Nikhil is one of the best among all the people I have ever worked with. As I remember,he was a very productive person, hardworking, broad-minded and forward thinking individual. Intelligent, ambitious, energetic and proactive perfectionist. Desire for proficiency and education makes him a valuable asset to the team. Working with him is a signature of success.

Upendra Kumar Tiwari

Data Scientist | Machine Learning Engineer

You have been the hard working and sincere student of mine. whichever assignment was given to you, you completed them within time. The characteristic that you posses is your hardwork, always trying to learn new technology and your simplicity will always help to reach your goal.

Michael Hassey

Chief Technical Officer

I had the pleasure of working with Nikhil on the MPC project, where his technical expertise, proactive problem-solving, and collaborative mindset were truly remarkable. He consistently demonstrated a deep understanding of complex systems, offering innovative solutions that drove the project's success. Nikhil's ability to communicate effectively and his dedication to delivering high-quality results made him an invaluable team member. It was an absolute privilege to work alongside someone so skilled and committed, and I highly recommend him for any future opportunities.

Counters

Driven by passion, defined by results

A results-driven engineer with 4+ years of experience turning complex problems into simple, impactful solutions across software, mobile, data, and AI.

150+

Global collaboration across roles and domains, fueled by cross-functional teamwork.

10+

Awards & recognitions for innovation, dedication, and impact acros projects and teams.

12+

Successfully completed projects spanning multiple domains and industries

8+

Client and Employer reviews reflecting trust, satisfaction, and success

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