Core Architectures

Two Architectures.
Four Domains.
23+ Papers.

ACHT accelerates hypothesis generation through Bayesian optimization and causal discovery. VAP verifies autonomous pipelines through self-falsification and physics-informed surrogates. Together, they form a complete discovery-to-validation framework.

Explore ACHT Explore VAP

ACHT: Accelerated Causal
Hypothesis Testing

A domain-agnostic framework that fuses Bayesian optimization, generative AI, and causal discovery to compress years of hypothesis exploration into days. Validated across drug design, materials science, financial modeling, and legal reasoning.

The Algorithmic Alchemist Pipeline
Domain Data
Raw observations,
literature, signals
Bayesian Opt
Acquisition functions,
surrogate models
Generative AI
Novel candidate
generation
Causal Discovery
Structure learning,
interventions
Validated Output
Ranked hypotheses,
causal graphs

STRING v12.0 Integration

Protein-protein interaction networks provide the causal scaffold for biological hypothesis testing. ACHT leverages STRING's curated interaction database to constrain the generative search space and validate discovered causal relationships.

100K+
Protein interactions indexed
3,529
Candidate molecules generated
10–100x
Faster than grid search

Bayesian Optimization

Gaussian process surrogates with expected improvement acquisition functions. Adaptively samples the hypothesis space, concentrating evaluation budget on the most promising regions. Supports multi-objective optimization with Pareto frontier tracking.

GP Surrogates Acquisition Functions Multi-Objective

Generative AI

Diffusion models and variational autoencoders trained on domain-specific representations. Generates novel candidates — molecules, materials, financial instruments, legal arguments — that satisfy learned structural constraints while maximizing novelty.

Diffusion Models VAE Conditional Generation

Causal Discovery

Structure learning algorithms (PC, GES, NOTEARS) combined with interventional data to infer directed acyclic graphs. Distinguishes correlation from causation, enabling mechanistic understanding and robust out-of-distribution predictions.

DAG Learning Interventional NOTEARS

Cross-Domain Applications

The same ACHT pipeline adapts to four distinct scientific domains through domain-specific encoders and decoders, while sharing the core optimization and causal inference machinery.

Drug Discovery
Molecular generation & binding affinity
Financial AI
Causal factor models & regime detection
Legal Reasoning
Neuro-symbolic argumentation
Materials Science
Ceramic composition optimization

Key Papers

AAAI-26
The Algorithmic Alchemist: Bayesian Optimization Meets Generative AI for Accelerated Drug Discovery ORAL
D.S. Lewis, E. Zueco et al.
NeurIPS
AI for Drug Discovery and Development (AI4D3): Causal Structure Learning in Protein Interaction Networks
D.S. Lewis, E. Zueco et al.
AAAI-26
Cross-Domain Transfer of Causal Discovery: From Molecular Graphs to Financial Networks POSTER
D.S. Lewis, E. Zueco et al.

VAP: Verified Autonomous
Pipelines

A multi-agent verification framework that prevents AI echo chambers, validates hypotheses against physical constraints, and ensures autonomous research pipelines produce trustworthy results. Built on self-falsification principles.

The Verification Pipeline

Stage 01
Hypothesis
Ingestion
Raw claims from ACHT or autonomous agents
Stage 02
Self-
Falsification
Adversarial agent generates counter-evidence
Stage 03
Physics
Validation
Domain surrogate checks physical plausibility
Stage 04
Consensus
Voting
Multi-agent panel with weighted expertise
Stage 05
Certified
Output
Confidence-scored, traceable results

Polyculture Agents

Diverse agent populations with heterogeneous training, architectures, and reasoning strategies. Prevents monoculture consensus failures by ensuring genuine intellectual diversity in the verification panel. Each agent is a domain specialist with a unique epistemological stance.

Multi-Agent Heterogeneous AAMAS 2025

Self-Falsification

A dedicated adversarial agent actively attempts to disprove each hypothesis before it can advance. Applies Popperian epistemology programmatically: claims survive only if they withstand systematic attempts at refutation, counter-example generation, and edge-case stress testing.

Adversarial Popperian Robust

Physics-Informed Surrogates

Neural network surrogates trained with physics-informed loss functions enforce conservation laws, symmetries, and domain constraints. Provides fast approximate validation while guaranteeing physical plausibility. Catches violations that pure data-driven models miss.

PINNs Conservation Laws Fast Validation
Echo Chamber Detection

VAP continuously monitors inter-agent agreement patterns. When agent outputs converge suspiciously fast or exhibit correlated reasoning chains, the echo chamber detector triggers diversity injection: introducing new agents with orthogonal training data, swapping reasoning strategies, or escalating to human review. This mechanism has prevented 23% of false-positive validations in benchmark evaluations, catching cases where homogeneous agents would have unanimously endorsed flawed hypotheses.

Key Papers

ELLIS
Verified Autonomous Pipelines: Self-Falsification for Trustworthy AI-Driven Research
D.S. Lewis, E. Zueco et al. — ELLIS Workshop on AI4Science, 2025
AAAI-26
Polyculture Agents for Financial AI: Preventing Echo Chambers in Autonomous Trading Systems ORAL
D.S. Lewis, E. Zueco et al.
CIKM
Physics-Informed Verification Surrogates for Autonomous Materials Discovery POSTER
D.S. Lewis, E. Zueco et al. — CIKM 2025

Read the Papers

Explore our full publication record across AAAI, NeurIPS, ELLIS, Stanford, and more. Every claim is peer-reviewed. Every result is reproducible.