Ensembits is the first tokenizer of protein conformational ensembles that outperforms static tokenizers on RMSF prediction and matches them on function and mutation tasks while using less pretraining data.
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Presents a general framework for generator matching on projected image spaces from latent Markov processes, generalizing static latent results to dynamic conditional processes.
Derives a conditional-marginal entropy-rate objective for bridge-aware discretization that yields U-shaped schedules and improves low-NFE sample quality on 2D, CIFAR-10, and protein tasks.
Masked-position MLM plus JEPA latent prediction outperforms MLM-only pretraining on 10-11 of 16 downstream tasks for 35M-150M protein models while JEPA alone fails.
TCD-Arena is a new customizable testing framework that runs millions of experiments to map how 33 different assumption violations affect time series causal discovery methods and shows ensembles can boost overall robustness.
SMC forgets its initial condition geometrically in the jump chain and as 1/ℓ in continuous genetic distance, justifying independent-locus approximations.
Dual Triangle Attention achieves effective bidirectional attention with built-in positional inductive bias via dual triangular masks, outperforming standard bidirectional attention on position-sensitive tasks and showing strong masked language modeling results with or without positional embeddings.
DenseAMs show tradeoffs between entropy production, retrieval accuracy, and speed at intermediate loads, with a new failure mode in higher-order networks at finite temperature.
Quantum circuits for coherent multilayer neural network inference achieve quadratic to polylogarithmic speedups over classical methods depending on quantum data access models for inputs and weights.
AlphaEvolve is an LLM-orchestrated evolutionary coding agent that discovered a 4x4 complex matrix multiplication algorithm using 48 scalar multiplications, the first improvement over Strassen's algorithm in 56 years, plus optimizations for Google data centers and hardware.
Self-pretraining improves Transformer sequence classification by enabling learning of proximity-biased attention from positional encodings that label supervision alone cannot easily acquire from random starts.
CrystalBoltz performs experiment-guided posterior sampling with diffusion models on structure-factor amplitudes for protein structure determination, reporting lower RMSD and R-factors than baselines with 33x faster runtime.
ShardTensor is a domain-parallelism system for SciML that enables flexible scaling of extreme-resolution spatial datasets by removing the constraint of batch size one per device.
Rectified AI priors, obtained by correcting AI-induced data laws before embedding them in techniques like Dirichlet process priors, reduce bias, improve credible interval coverage, and boost performance in tasks like skin disease classification.
A specialized PINN architecture solves the spatially inhomogeneous electron Boltzmann equation with high accuracy across gases and electric field strengths without case-specific tuning.
Flashlight is a compiler-native PyTorch framework that generates efficient fused kernels for arbitrary and data-dependent attention variants, supporting more cases than FlexAttention with competitive performance.
PLASMA applies regularized optimal transport with Sinkhorn iterations to produce fast, interpretable residue-level alignments and similarity scores between protein structures.
Diversity-regularized DPO fine-tuning of ProteinMPNN improves structural similarity scores by at least 8% over base model and sequence diversity by up to 20% over standard DPO for peptide inverse folding on OpenFold structures.
GNN-based MD simulators achieve stable structure-only initialization and reliable OOD generalization through inference-time physics optimization and a GNN barostat on elastic network compression tasks.
The paper introduces Experiment-as-Code Labs as a declarative stack synthesizing AI agents, systems orchestration, and physical lab control for AI-driven discovery.
Boltz-2 and fine-tuned DrugFormDTA lead ML-based binding prediction while GNINA leads docking tools on a cleaned antiviral dataset, with performance varying by viral protein.
MIRA is a new analytic score for conditional distribution accuracy derived from equal probability mass assignment, enabling Bayesian model comparison via direct posterior validation.
Sampling parallelism distributes Bayesian sample evaluations across GPUs for near-perfect scaling, lower memory use, and faster convergence via per-GPU data augmentations, outperforming pure data parallelism in diversity.
Galactica, a science-specialized LLM, reports higher scores than GPT-3, Chinchilla, and PaLM on LaTeX knowledge, mathematical reasoning, and medical QA benchmarks while outperforming general models on BIG-bench.
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On the Diffusion Time Evolution of Folding Chains in the Heteropolymer Model
Folding chains in the heteropolymer model diffuse according to D ~ t^ν with ν decreasing from 0.666 to 0.5 as coupling randomness increases.